N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 513073
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: n1(c2c(CNC(=O)C3c4c(CC3)cccc4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C23H20N4O/c28-23(19-12-11-16-6-1-2-8-18(16)19)25-14-17-7-5-13-24-22(17)27-15-26-20-9-3-4-10-21(20)27/h1-10,13,15,19H,11-12,14H2,(H,25,28)
• InChIKey: FOCOYHRYIUWOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3723135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7448988
• LogD (pH = 7.4): 3.887332
• Log P: 3.8895602
• 摩尔折射率: 118.5713 cm^3
• 极化性: 42.66047 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4