N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 498088
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1C(=O)CCC1(CCC(=O)NC(c1ccc(cc1)Cl)c1ccccc1)CC
• Canonical SMILES: CCC1(CCC(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C22H25ClN2O2/c1-2-22(15-13-20(27)25-22)14-12-19(26)24-21(16-6-4-3-5-7-16)17-8-10-18(23)11-9-17/h3-11,21H,2,12-15H2,1H3,(H,24,26)(H,25,27)
• InChIKey: IEEKCKXSVPVDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.820051
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8164053
• LogD (pH = 7.4): 3.816404
• Log P: 3.8164055
• 摩尔折射率: 107.0484 cm^3
• 极化性: 41.878643 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.11
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6