2-[(1-methyl-1H-indol-6-yl)formamido]-2-phenylacetic acid

• ChemBase编号: 599632
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: N(C(=O)c1cc2n(ccc2cc1)C)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H16N2O3/c1-20-10-9-12-7-8-14(11-15(12)20)17(21)19-16(18(22)23)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,19,21)(H,22,23)
• InChIKey: CCDJYZFIODXEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-6-yl)formamido]-2-phenylacetic acid
• IUPAC传统名: [(1-methylindol-6-yl)formamido](phenyl)acetic acid
• 别名: {[(1-methyl-1H-indol-6-yl)carbonyl]amino}(phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.867407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1472858
• LogD (pH = 7.4): -0.44571307
• Log P: 2.7844129
• 摩尔折射率: 86.4588 cm^3
• 极化性: 33.90783 Å^3
• 极化表面积: 71.33 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: 2
• Log P: 2.93
• LOG S: -3.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4