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N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-2-yl)propanamide

ChemBase ID: 323422
Molecular Formular: C19H22N2O3
Molecular Mass: 326.38958
Monoisotopic Mass: 326.16304257
SMILES and InChIs

SMILES:
O1c2c(CC(C1)CNC(=O)CCc1ncccc1)cccc2OC
Canonical SMILES:
COc1cccc2c1OCC(C2)CNC(=O)CCc1ccccn1
InChI:
InChI=1S/C19H22N2O3/c1-23-17-7-4-5-15-11-14(13-24-19(15)17)12-21-18(22)9-8-16-6-2-3-10-20-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,21,22)
InChIKey:
UBVKHBYUORAFPU-UHFFFAOYSA-N

Cite this record

CBID:323422 http://www.chembase.cn/molecule-323422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-2-yl)propanamide
IUPAC Traditional name
N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-2-yl)propanamide
Synonyms
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-pyridin-2-ylpropanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.289782  H Acceptors
H Donor LogD (pH = 5.5) 1.7131684 
LogD (pH = 7.4) 1.758713  Log P 1.7593282 
Molar Refractivity 91.04 cm3 Polarizability 35.58644 Å3
Polar Surface Area 60.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.75  LOG S -1.77 
Polar Surface Area 60.45 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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