2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-4-yl)acetamide

• ChemBase编号: 668031
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N(C1CCOCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C2CCOCC2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H32N2O5/c1-25(18-11-13-31-14-12-18)21(27)15-24(17-7-9-20(30-2)10-8-17)16-22(28)26(23(24)29)19-5-3-4-6-19/h7-10,18-19H,3-6,11-16H2,1-2H3
• InChIKey: PVCUUEZCEXVVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3859619
• LogD (pH = 7.4): 1.3859621
• Log P: 1.3859621
• 摩尔折射率: 115.5825 cm^3
• 极化性: 45.17416 Å^3
• 极化表面积: 76.15 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: 1.43
• LOG S: -3.91
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5