3-butanamido-N-ethyl-4-methyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 725721
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C20H25N3O2/c1-4-6-19(24)22-18-13-17(8-7-15(18)3)20(25)23(5-2)14-16-9-11-21-12-10-16/h7-13H,4-6,14H2,1-3H3,(H,22,24)
• InChIKey: QLQOHMXETNZZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-ethyl-4-methyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-butanamido-N-ethyl-4-methyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-(butyrylamino)-N-ethyl-4-methyl-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.94612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9214823
• LogD (pH = 7.4): 3.0294635
• Log P: 3.031083
• 摩尔折射率: 101.2662 cm^3
• 极化性: 37.701447 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.27
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7