N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 759029
• 分子式: C22H26ClNO2
• 平均质量: 371.90034
• 单一同位素质量: 371.16520676
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)(Cc1c(Cl)cccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccccc1Cl)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H26ClNO2/c1-22(2,26)13-12-16-6-5-8-17(14-16)21(25)24(19-10-11-19)15-18-7-3-4-9-20(18)23/h3-9,14,19,26H,10-13,15H2,1-2H3
• InChIKey: CHCJCSNTDXRQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(2-chlorobenzyl)-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide

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): 4.728352
• LogD (pH = 7.4): 4.7283525
• Log P: 4.7283525
• 摩尔折射率: 106.7873 cm^3
• 极化性: 41.00145 Å^3
• 极化表面积: 40.54 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: 3.53
• LOG S: -4.93
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7