N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide

• ChemBase编号: 575353
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H28N2O2/c1-24(2,28)13-11-17-3-6-19(7-4-17)23(27)26(21-8-9-21)16-18-5-10-22-20(15-18)12-14-25-22/h3-7,10,12,14-15,21,25,28H,8-9,11,13,16H2,1-2H3
• InChIKey: CBUYGLDXYFUJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide
• 别名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.345785
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2230697
• LogD (pH = 7.4): 4.2230697
• Log P: 4.2230697
• 摩尔折射率: 113.069 cm^3
• 极化性: 44.37528 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7