3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 387139
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(Cc2occc2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)Cc1ccco1
• InChI: InChI=1S/C22H23ClN2O3/c1-2-13-25(16-19-4-3-14-28-19)21(27)10-12-22(11-9-20(26)24-22)15-17-5-7-18(23)8-6-17/h1,3-8,14H,9-13,15-16H2,(H,24,26)
• InChIKey: ZLBVZWKAMSLEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(2-furylmethyl)-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.2914505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.677975
• LogD (pH = 7.4): 2.6779745
• Log P: 2.6779752
• 摩尔折射率: 107.7284 cm^3
• 极化性: 41.356747 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.91
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9