N'-(3-ethylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]butanediamide

• ChemBase编号: 863445
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(CC(NC(=O)CCC(=O)Nc2cc(ccc2)CC)C)ncccc1C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-17-8-5-9-18(14-17)24-21(26)11-10-20(25)23-16(3)13-19-15(2)7-6-12-22-19/h5-9,12,14,16H,4,10-11,13H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: VWDWWVWOJGLUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.162242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0365405
• LogD (pH = 7.4): 3.1639085
• Log P: 3.1658242
• 摩尔折射率: 104.2683 cm^3
• 极化性: 39.689114 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.87
• LOG S: -2.93
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8