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

• ChemBase编号: 704067
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N2O2/c1-16-19(20-6-4-5-7-21(20)25-16)13-15-24-22(26)18-10-8-17(9-11-18)12-14-23(2,3)27/h4-11,25,27H,12-15H2,1-3H3,(H,24,26)
• InChIKey: MIRVZGMISKWWKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.961903
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.0220513
• LogD (pH = 7.4): 4.022052
• Log P: 4.022052
• 摩尔折射率: 110.8658 cm^3
• 极化性: 43.188564 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.62
• LOG S: -4.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7