4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide

• ChemBase编号: 817691
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: [nH]1c(cc2c1ccc(c2)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C22H26N2O2/c1-15-12-19-13-17(6-9-20(19)24-15)14-23-21(25)18-7-4-16(5-8-18)10-11-22(2,3)26/h4-9,12-13,24,26H,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: PKXZQIJLLGRRAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946463
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7333903
• LogD (pH = 7.4): 3.7333903
• Log P: 3.7333903
• 摩尔折射率: 106.1108 cm^3
• 极化性: 41.339806 Å^3
• 极化表面积: 65.12 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: 2
• 质子供体: 3
• Log P: 3.69
• LOG S: -4.91
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6