2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 395134
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(c1ccccc1)O)C)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(CC(c2ccccc2)O)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C25H28N2O5/c1-26(16-21(28)17-6-4-3-5-7-17)22(29)14-25(18-8-12-20(32-2)13-9-18)15-23(30)27(24(25)31)19-10-11-19/h3-9,12-13,19,21,28H,10-11,14-16H2,1-2H3
• InChIKey: GMVHYYJPPLKSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.093163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6297768
• LogD (pH = 7.4): 1.6297768
• Log P: 1.629777
• 摩尔折射率: 118.4801 cm^3
• 极化性: 46.198105 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.63
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7