N-(3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide

• ChemBase编号: 370107
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)N(Cc1ccncc1)CC
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-23(12-15-8-10-20-11-9-15)19(25)22-17-7-5-6-16(14(17)2)21-18(24)13-26-3/h5-11H,4,12-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: TWUYLFZGEKUWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• 别名: N-[3-({[ethyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-2-methylphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.770354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6557906
• LogD (pH = 7.4): 1.7637604
• Log P: 1.7653817
• 摩尔折射率: 102.953 cm^3
• 极化性: 37.90668 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: 1.48
• LOG S: -1.76
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7