3,5-dichloro-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 521297
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(c(c(c1)Cl)C)Cl)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C16H20Cl2N2O3/c1-10-13(17)6-12(7-14(10)18)16(22)19-8-11-5-15(21)20(9-11)3-4-23-2/h6-7,11H,3-5,8-9H2,1-2H3,(H,19,22)
• InChIKey: SLUMKURUUOIBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: 3,5-dichloro-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-methylbenzamide
• 别名: 3,5-dichloro-N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.461453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8545918
• LogD (pH = 7.4): 1.8545922
• Log P: 1.8545922
• 摩尔折射率: 90.9222 cm^3
• 极化性: 34.67796 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6