N-[(3,4-dimethoxyphenyl)methyl]-4-acetamido-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 746075
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1ccc(cc1)NC(=O)C)Cc1ccccn1
• InChI: InChI=1S/C24H25N3O4/c1-17(28)26-20-10-8-19(9-11-20)24(29)27(16-21-6-4-5-13-25-21)15-18-7-12-22(30-2)23(14-18)31-3/h4-14H,15-16H2,1-3H3,(H,26,28)
• InChIKey: YOTOXHSFEBOFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-acetamido-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-acetamido-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-(3,4-dimethoxybenzyl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.753659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4886923
• LogD (pH = 7.4): 2.5061245
• Log P: 2.5063517
• 摩尔折射率: 119.2653 cm^3
• 极化性: 45.044685 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.75
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6