N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4-methylbenzamide

• ChemBase编号: 318024
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1cc(c(cc1)C)O)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H20N2O2/c1-11-4-6-15(9-18(11)22)19(23)20-10-14-5-7-17-16(8-14)12(2)13(3)21-17/h4-9,21-22H,10H2,1-3H3,(H,20,23)
• InChIKey: INFBPBQQGMBASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4-methylbenzamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4-methylbenzamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.203165
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7935505
• LogD (pH = 7.4): 3.7868977
• Log P: 3.793636
• 摩尔折射率: 92.9452 cm^3
• 极化性: 35.70849 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.9
• LOG S: -4.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3