2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 381733
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c(nc2c(c1)CCC2)CC1Cc2c(OC1)c(OC)ccc2)C(=O)N
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H22N2O3/c1-24-18-7-3-5-14-8-12(11-25-19(14)18)9-17-15(20(21)23)10-13-4-2-6-16(13)22-17/h3,5,7,10,12H,2,4,6,8-9,11H2,1H3,(H2,21,23)
• InChIKey: HWKKXQKFGSXHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3131084
• LogD (pH = 7.4): 2.4717298
• Log P: 2.4741912
• Molar Refractivity: 95.0177 cm^3
• Polarizability: 36.183468 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.56
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4