N-[4-chloro-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 723513
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N(Cc1[nH]cc(n1)C)C)Cl
• InChI: InChI=1S/C16H20ClN5O3/c1-10-7-18-14(19-10)8-22(2)16(24)21-13-6-11(4-5-12(13)17)20-15(23)9-25-3/h4-7H,8-9H2,1-3H3,(H,18,19)(H,20,23)(H,21,24)
• InChIKey: IDKOUTPQDGHUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.85218
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17518756
• LogD (pH = 7.4): 0.7837517
• Log P: 0.802936
• 摩尔折射率: 96.9982 cm^3
• 极化性: 35.745358 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.83
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6