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

• ChemBase编号: 585010
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(NCc1c2c([nH]cc2)ccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)23-14-17-7-4-8-19-18(17)10-12-22-19/h3-8,10,12-13,22,25H,9,11,14H2,1-2H3,(H,23,24)
• InChIKey: BUHBXXKTHBQSDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827675
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.533829
• LogD (pH = 7.4): 3.533829
• Log P: 3.533829
• 摩尔折射率: 100.9611 cm^3
• 极化性: 39.57668 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: 3.23
• LOG S: -4.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6