N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-diphenylacetamide

• ChemBase编号: 404193
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(c(CNC(=O)C(c2ccccc2)c2ccccc2)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O/c1-25(2)21-19(14-9-15-23-21)16-24-22(26)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,20H,16H2,1-2H3,(H,24,26)
• InChIKey: GRBLLKOUXWJLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-diphenylacetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-diphenylacetamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.377205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1678677
• LogD (pH = 7.4): 3.8853438
• Log P: 3.9138198
• 摩尔折射率: 105.9518 cm^3
• 极化性: 40.193604 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6