N,N-dimethyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)-2-phenylacetamide

• ChemBase编号: 318758
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C(=O)(NC(C(=O)N(C)C)c1ccccc1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1)NC(=O)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-20(12-7-13-21(17)26-16-18-9-8-14-25-15-18)23(29)27-22(24(30)28(2)3)19-10-5-4-6-11-19/h4-15,22,26H,16H2,1-3H3,(H,27,29)
• InChIKey: KYSGRYWNADQDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)-2-phenylacetamide
• IUPAC传统名: N,N-dimethyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)-2-phenylacetamide
• 别名: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.449963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5211053
• LogD (pH = 7.4): 2.5943465
• Log P: 2.5953846
• 摩尔折射率: 119.7819 cm^3
• 极化性: 44.764244 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.67
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7