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

• ChemBase编号: 381733
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3131084
• LogD (pH = 7.4): 2.4717298
• Log P: 2.4741912
• 摩尔折射率: 95.0177 cm^3
• 极化性: 36.183468 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4