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

• ChemBase编号: 440568
• 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(Cc1onc(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-15-11-17(31-25-15)14-26(2)20(28)12-23(18-9-5-6-10-19(18)24)13-21(29)27(22(23)30)16-7-3-4-8-16/h5-6,9-11,16H,3-4,7-8,12-14H2,1-2H3
• InChIKey: PLFUOLHTVQPKSN-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Log P: 2.326882
• 摩尔折射率: 115.9722 cm^3
• 极化性: 44.574818 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
• Acid pKa: 18.530195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3268774
• LogD (pH = 7.4): 2.326882

Provided by Chembridge

• Log P: 2.56
• LOG S: -5.08
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0