N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 438416
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1cccc(c1)N1CCNC1=O)C1CC1
• InChI: InChI=1S/C27H28N4O4/c1-34-24-8-5-20(15-25(24)35-18-19-9-11-28-12-10-19)17-31(22-6-7-22)26(32)21-3-2-4-23(16-21)30-14-13-29-27(30)33/h2-5,8-12,15-16,22H,6-7,13-14,17-18H2,1H3,(H,29,33)
• InChIKey: SMEYSEBGWNPXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3688436
• LogD (pH = 7.4): 2.4715877
• Log P: 2.4731162
• 摩尔折射率: 131.719 cm^3
• 极化性: 50.249622 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.79
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8