2-methoxy-N-[4-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 348999
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)N(CCc1ncccc1)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-14-7-8-16(21-18(24)13-26-3)12-17(14)22-19(25)23(2)11-9-15-6-4-5-10-20-15/h4-8,10,12H,9,11,13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: ZEDLSCQGJVMVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[4-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-[4-methyl-3-({[methyl(2-pyridin-2-ylethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.865072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.683087
• LogD (pH = 7.4): 1.7264725
• Log P: 1.7270583
• 摩尔折射率: 102.3816 cm^3
• 极化性: 37.90843 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.69
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7