N-[3-({[1-(3-chlorophenyl)cyclopropyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide

• ChemBase编号: 575918
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C1(NC(=O)Nc2c(c(NC(=O)COC)ccc2)C)(CC1)c1cc(Cl)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-13-16(22-18(25)12-27-2)7-4-8-17(13)23-19(26)24-20(9-10-20)14-5-3-6-15(21)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: OQIIPYWOILNCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(3-chlorophenyl)cyclopropyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[1-(3-chlorophenyl)cyclopropyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• 别名: N-{3-[({[1-(3-chlorophenyl)cyclopropyl]amino}carbonyl)amino]-2-methylphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.800051
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.395948
• LogD (pH = 7.4): 3.3959463
• Log P: 3.395948
• 摩尔折射率: 107.3702 cm^3
• 极化性: 39.955677 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 3.4
• LOG S: -4.93
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6