N-ethyl-N'-(3-ethylphenyl)-N-(pyridin-4-ylmethyl)butanediamide

• ChemBase编号: 451735
• 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)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-16-6-5-7-18(14-16)22-19(24)8-9-20(25)23(4-2)15-17-10-12-21-13-11-17/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,22,24)
• InChIKey: ULNPLSIISFMBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N'-(3-ethylphenyl)-N-(pyridin-4-ylmethyl)butanediamide
• IUPAC传统名: N-ethyl-N'-(3-ethylphenyl)-N-(pyridin-4-ylmethyl)succinamide
• 别名: N-ethyl-N'-(3-ethylphenyl)-N-(pyridin-4-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 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: 37.92093 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: 2.66
• LOG S: -2.65
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8