3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide

• ChemBase编号: 380814
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)Nc1c(nccc1)O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H23N3O3/c1-27-20-12-6-5-10-18(20)24(23(27)30,16-17-8-3-2-4-9-17)14-13-21(28)26-19-11-7-15-25-22(19)29/h2-12,15H,13-14,16H2,1H3,(H,25,29)(H,26,28)
• InChIKey: DEZWETCLTCKXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.569431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6898139
• LogD (pH = 7.4): 3.6896164
• Log P: 3.6899068
• 摩尔折射率: 115.7545 cm^3
• 极化性: 43.77784 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.55
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6