N-(4-{[ethyl(pyridin-4-ylmethyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 666873
• 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)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-5-19(24)22-18-8-6-16(7-9-18)14-20(25)23(4-2)15-17-10-12-21-13-11-17/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)
• InChIKey: LPPZXOACKFYXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[ethyl(pyridin-4-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[ethyl(pyridin-4-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3882232
• LogD (pH = 7.4): 2.4962075
• Log P: 2.497827
• 摩尔折射率: 100.2764 cm^3
• 极化性: 37.995373 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8