N-(2-methoxyethyl)-3-methyl-4-({[2-(pyridin-4-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 524742
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCCc1ccncc1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCc1ccncc1
• InChI: InChI=1S/C19H24N4O3/c1-14-13-16(18(24)21-11-12-26-2)3-4-17(14)23-19(25)22-10-7-15-5-8-20-9-6-15/h3-6,8-9,13H,7,10-12H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: RJWNOESECIZWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100046
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3210158
• LogD (pH = 7.4): 1.4355738
• Log P: 1.4373108
• 摩尔折射率: 101.7649 cm^3
• 极化性: 37.705513 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 1.35
• LOG S: -1.65
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8