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3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide

ChemBase ID: 370596
Molecular Formular: C20H26N4O3
Molecular Mass: 370.44544
Monoisotopic Mass: 370.20049071
SMILES and InChIs

SMILES:
n1(c(ncn1)CCC(=O)NCC1Oc2c(OC1)cccc2)C1CCCCC1
Canonical SMILES:
O=C(CCc1ncnn1C1CCCCC1)NCC1COc2c(O1)cccc2
InChI:
InChI=1S/C20H26N4O3/c25-20(21-12-16-13-26-17-8-4-5-9-18(17)27-16)11-10-19-22-14-23-24(19)15-6-2-1-3-7-15/h4-5,8-9,14-16H,1-3,6-7,10-13H2,(H,21,25)
InChIKey:
OTCORZATQMATDJ-UHFFFAOYSA-N

Cite this record

CBID:370596 http://www.chembase.cn/molecule-370596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
IUPAC Traditional name
3-(2-cyclohexyl-1,2,4-triazol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
Synonyms
3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide

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)
Acid pKa 15.16927  H Acceptors
H Donor LogD (pH = 5.5) 2.2530456 
LogD (pH = 7.4) 2.2531369  Log P 2.253138 
Molar Refractivity 111.9192 cm3 Polarizability 38.99287 Å3
Polar Surface Area 78.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.07  LOG S -3.67 
Polar Surface Area 78.27 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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