3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 712971
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: n1(ccc2c1cccc2)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C23H28N2O2/c1-23(2,27)13-11-18-7-6-9-20(17-18)22(26)24(3)15-16-25-14-12-19-8-4-5-10-21(19)25/h4-10,12,14,17,27H,11,13,15-16H2,1-3H3
• InChIKey: QJYOMQHQZPCNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.058429
• LogD (pH = 7.4): 4.058429
• Log P: 4.058429
• 摩尔折射率: 110.2309 cm^3
• 极化性: 43.271393 Å^3
• 极化表面积: 45.47 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: 1
• Log P: 3.27
• LOG S: -4.65
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 7