N-(2,3-dimethylphenyl)-N'-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]propanediamide

• ChemBase编号: 621554
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-7-5-9-19(17(16)2)25-22(28)13-21(27)24-15-20(26-11-3-4-12-26)18-8-6-10-23-14-18/h5-10,14,20H,3-4,11-13,15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: YGHNCURFAMYXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.185249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.114410296
• LogD (pH = 7.4): 1.873005
• Log P: 2.5377705
• 摩尔折射率: 111.7524 cm^3
• 极化性: 42.32588 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.2
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7