N-[(3,4-dimethoxyphenyl)methyl]-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 359596
• 分子式: C29H28N2O3
• 平均质量: 452.54422
• 单一同位素质量: 452.20999277
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)Cc1ncccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C(c1ccccc1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C29H28N2O3/c1-33-26-17-16-22(19-27(26)34-2)20-31(21-25-15-9-10-18-30-25)29(32)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-19,28H,20-21H2,1-2H3
• InChIKey: LAJNTDKGBKJRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2,2-diphenyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.907925
• LogD (pH = 7.4): 4.9253697
• Log P: 4.925597
• 摩尔折射率: 133.1232 cm^3
• 极化性: 51.836334 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.35
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7