N-(2,4-dimethylphenyl)-2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}acetamide

• ChemBase编号: 346148
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(C(NCC(=O)Nc2c(cc(cc2)C)C)c2cnccc2)cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C24H27N3O/c1-16-7-10-22(19(4)12-16)27-23(28)15-26-24(21-6-5-11-25-14-21)20-9-8-17(2)18(3)13-20/h5-14,24,26H,15H2,1-4H3,(H,27,28)
• InChIKey: MFPDGNIHWFFRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.95807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2269094
• LogD (pH = 7.4): 4.7889366
• Log P: 5.064133
• 摩尔折射率: 115.9586 cm^3
• 极化性: 43.954674 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.71
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6