N'-(2-ethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanediamide

• ChemBase编号: 385936
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(Nc1c(CC)cccc1)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C16H23N3O2/c1-3-13-6-4-5-7-14(13)18-16(21)15(20)17-10-12-8-9-19(2)11-12/h4-7,12H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: XELLVUDMMYZLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanediamide
• IUPAC传统名: N'-(2-ethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanediamide
• 别名: N-(2-ethylphenyl)-N'-[(1-methylpyrrolidin-3-yl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 11.335716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.613183
• LogD (pH = 7.4): -0.06321087
• Log P: 1.6296688
• 摩尔折射率: 84.6463 cm^3
• 极化性: 31.868399 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5