2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 449223
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(c1nocc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-15(19-11-12-31-25-19)26(2)20(28)13-23(17-9-5-6-10-18(17)24)14-21(29)27(22(23)30)16-7-3-4-8-16/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3
• InChIKey: YWBQBTDBNCZZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.53019
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9257464
• LogD (pH = 7.4): 2.9257467
• Log P: 2.9257467
• 摩尔折射率: 115.4749 cm^3
• 极化性: 44.65136 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.97
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6