3-{[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 617497
• 分子式: C14H20ClN3O3
• 平均质量: 313.7799
• 单一同位素质量: 313.1193192
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)Nc1cc(C)c(cc1OC)Cl)C
• InChI: InChI=1S/C14H20ClN3O3/c1-9-7-11(12(21-4)8-10(9)15)17-14(20)18(3)6-5-13(19)16-2/h7-8H,5-6H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: DZVZZFWNMWQKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl](methyl)amino}-N-methylpropanamide
• 别名: N~3~-{[(4-chloro-2-methoxy-5-methylphenyl)amino]carbonyl}-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.879095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.416287
• LogD (pH = 7.4): 1.4162734
• Log P: 1.4162871
• 摩尔折射率: 83.2032 cm^3
• 极化性: 31.138441 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5