1-{2-[(3-chloro-4-methylphenyl)carbamoyl]ethyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 561820
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: C1(C(=O)NC)CN(CCC(=O)Nc2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)CCC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11-3-4-13(9-14(11)17)19-15(21)6-8-20-7-5-12(10-20)16(22)18-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: XCDZZMSFLRYJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-chloro-4-methylphenyl)carbamoyl]ethyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-chloro-4-methylphenyl)carbamoyl]ethyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{3-[(3-chloro-4-methylphenyl)amino]-3-oxopropyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.159693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6994239
• LogD (pH = 7.4): -0.3395936
• Log P: 1.6581163
• 摩尔折射率: 89.2412 cm^3
• 极化性: 33.754272 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: 2.25
• LOG S: -3.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5