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

• ChemBase编号: 432568
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: C1(=O)N(c2ccc(CC(=O)N(Cc3cc(c(cc3)OC)OC)Cc3ncccc3)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)Cc1ccc(cc1)N1CCNC1=O)Cc1ccccn1
• InChI: InChI=1S/C26H28N4O4/c1-33-23-11-8-20(15-24(23)34-2)17-29(18-21-5-3-4-12-27-21)25(31)16-19-6-9-22(10-7-19)30-14-13-28-26(30)32/h3-12,15H,13-14,16-18H2,1-2H3,(H,28,32)
• InChIKey: HJFNPUBYEGBACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-[4-(2-oxo-1-imidazolidinyl)phenyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0515168
• LogD (pH = 7.4): 2.0689614
• Log P: 2.0691888
• 摩尔折射率: 128.037 cm^3
• 极化性: 49.35214 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: 0.8
• LOG S: -5.48
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7