4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinolin-4-ylmethyl)benzamide

• ChemBase编号: 340824
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H26N2O2/c1-23(2,27)14-12-17-8-10-18(11-9-17)22(26)25(3)16-19-13-15-24-21-7-5-4-6-20(19)21/h4-11,13,15,27H,12,14,16H2,1-3H3
• InChIKey: VBIJSQZXRJFFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinolin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinolin-4-ylmethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4-quinolinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7847967
• LogD (pH = 7.4): 3.8159838
• Log P: 3.816398
• 摩尔折射率: 108.6926 cm^3
• 极化性: 42.838905 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