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

• ChemBase编号: 368472
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cc(OC)ccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC)C
• InChI: InChI=1S/C27H32N2O5/c1-28(18-19-9-8-12-21(15-19)33-2)24(30)16-27(22-13-6-7-14-23(22)34-3)17-25(31)29(26(27)32)20-10-4-5-11-20/h6-9,12-15,20H,4-5,10-11,16-18H2,1-3H3
• InChIKey: XZEMEDHABOMKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(3-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9915779
• LogD (pH = 7.4): 2.9915779
• Log P: 2.9915779
• 摩尔折射率: 128.1828 cm^3
• 极化性: 49.93214 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 3.44
• LOG S: -4.46
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6