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5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridin-2-amine

ChemBase ID: 460231
Molecular Formular: C18H22N2O2
Molecular Mass: 298.37948
Monoisotopic Mass: 298.16812795
SMILES and InChIs

SMILES:
O1c2c(CC(C1)Cc1cnc(N(C)C)cc1)cccc2OC
Canonical SMILES:
COc1cccc2c1OCC(C2)Cc1ccc(nc1)N(C)C
InChI:
InChI=1S/C18H22N2O2/c1-20(2)17-8-7-13(11-19-17)9-14-10-15-5-4-6-16(21-3)18(15)22-12-14/h4-8,11,14H,9-10,12H2,1-3H3
InChIKey:
ILHDOOZSUNESRN-UHFFFAOYSA-N

Cite this record

CBID:460231 http://www.chembase.cn/molecule-460231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridin-2-amine
IUPAC Traditional name
5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridin-2-amine
Synonyms
5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylpyridin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.4562669  LogD (pH = 7.4) 3.473496 
Log P 3.570535  Molar Refractivity 88.6478 cm3
Polarizability 33.524273 Å3 Polar Surface Area 34.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.79  LOG S -4.61 
Polar Surface Area 34.59 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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