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

• ChemBase编号: 331920
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N(Cc1ccc(cc1)CC)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C28H34N2O4/c1-4-20-9-11-21(12-10-20)19-29(2)25(31)17-28(22-13-15-24(34-3)16-14-22)18-26(32)30(27(28)33)23-7-5-6-8-23/h9-16,23H,4-8,17-19H2,1-3H3
• InChIKey: FBIPDZHAWRFCMV-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-[(4-ethylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4-ethylbenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1072392
• LogD (pH = 7.4): 4.1072392
• Log P: 4.1072392
• 摩尔折射率: 131.3618 cm^3
• 极化性: 51.01154 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.96
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6