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

• ChemBase编号: 623815
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-16(21-15-19-7-5-6-8-20(19)24-21)25(4)22(26)18-11-9-17(10-12-18)13-14-23(2,3)27/h5-12,15-16,24,27H,13-14H2,1-4H3
• InChIKey: OSMCVUFEIIWNKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.169979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0940814
• LogD (pH = 7.4): 4.0940814
• Log P: 4.0940814
• 摩尔折射率: 110.1541 cm^3
• 极化性: 43.26868 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6