N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 663907
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cccc(c1)N1CCNC1=O)C1CCCC1
• InChI: InChI=1S/C26H33N3O4/c1-18(2)33-24-15-19(11-12-23(24)32-3)17-29(21-8-4-5-9-21)25(30)20-7-6-10-22(16-20)28-14-13-27-26(28)31/h6-7,10-12,15-16,18,21H,4-5,8-9,13-14,17H2,1-3H3,(H,27,31)
• InChIKey: CFQDNOFYBKPCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6288357
• LogD (pH = 7.4): 3.6288357
• Log P: 3.6288357
• 摩尔折射率: 127.6327 cm^3
• 极化性: 48.921543 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.85
• LOG S: -5.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6