N'-(3-chloro-4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]propanediamide

• ChemBase编号: 857505
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: C(=O)(CC(=O)NCCN1CCCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NCCN1CCCC1
• InChI: InChI=1S/C16H22ClN3O2/c1-12-4-5-13(10-14(12)17)19-16(22)11-15(21)18-6-9-20-7-2-3-8-20/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: JWKRUINZASIRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3-chloro-4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-(2-pyrrolidin-1-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.155824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88839453
• LogD (pH = 7.4): 0.8439146
• Log P: 2.0618262
• 摩尔折射率: 89.3901 cm^3
• 极化性: 33.75422 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6