N-[(3,4-dimethoxyphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 349920
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cc(c(cc2)OC)OC)Cc2ncccc2)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccc(c1)N1CCNC1=O)Cc1ccccn1
• InChI: InChI=1S/C25H26N4O4/c1-32-22-10-9-18(14-23(22)33-2)16-28(17-20-7-3-4-11-26-20)24(30)19-6-5-8-21(15-19)29-13-12-27-25(29)31/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,27,31)
• InChIKey: VJMZYZSCLGKTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-3-(2-oxo-1-imidazolidinyl)-N-(2-pyridinylmethyl)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): 2.071364
• LogD (pH = 7.4): 2.0887961
• Log P: 2.0890234
• 摩尔折射率: 123.9856 cm^3
• 极化性: 47.29959 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.19
• LOG S: -5.31
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6