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

• ChemBase编号: 422957
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N(Cc1ncccc1)C(CC)C)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N(C(CC)C)Cc1ccccn1)C
• InChI: InChI=1S/C21H28N4O3/c1-5-16(3)25(13-18-8-6-7-11-22-18)21(27)24-19-12-17(10-9-15(19)2)23-20(26)14-28-4/h6-12,16H,5,13-14H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: CQKPKIUNBREBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(butan-2-yl)(pyridin-2-ylmethyl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide
• IUPAC传统名: 2-methoxy-N-(4-methyl-3-{[(pyridin-2-ylmethyl)(sec-butyl)carbamoyl]amino}phenyl)acetamide
• 别名: N-[3-({[sec-butyl(pyridin-2-ylmethyl)amino]carbonyl}amino)-4-methylphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.83364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7683294
• LogD (pH = 7.4): 2.7857227
• Log P: 2.785951
• 摩尔折射率: 111.3736 cm^3
• 极化性: 41.58405 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.72
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8