N-cyclopentyl-3-(2-oxoimidazolidin-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 685758
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C28H31N3O3S/c32-27(22-7-4-10-24(19-22)30-15-14-29-28(30)33)31(23-8-1-2-9-23)20-21-6-3-11-25(18-21)34-16-13-26-12-5-17-35-26/h3-7,10-12,17-19,23H,1-2,8-9,13-16,20H2,(H,29,33)
• InChIKey: CPYOZAIUPNEYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(2-oxoimidazolidin-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-3-(2-oxoimidazolidin-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-3-(2-oxo-1-imidazolidinyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9391394
• LogD (pH = 7.4): 4.93914
• Log P: 4.93914
• 摩尔折射率: 138.37 cm^3
• 极化性: 52.72375 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.02
• LOG S: -7.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9