3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinolin-3-ylmethyl)benzamide

• ChemBase编号: 853435
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N(Cc1cc2c(nc1)cccc2)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H26N2O2/c1-23(2,27)12-11-17-7-6-9-20(13-17)22(26)25(3)16-18-14-19-8-4-5-10-21(19)24-15-18/h4-10,13-15,27H,11-12,16H2,1-3H3
• InChIKey: LLEQQXRILODPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinolin-3-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinolin-3-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(3-quinolinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7970848
• LogD (pH = 7.4): 3.8161488
• Log P: 3.816398
• 摩尔折射率: 108.6926 cm^3
• 极化性: 42.83854 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6