2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}-N-(2,4-dimethylphenyl)acetamide

• ChemBase编号: 327059
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CNC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C21H29N3O/c1-15-8-9-18(16(2)11-15)24-20(25)14-23-19(12-21(3,4)5)17-7-6-10-22-13-17/h6-11,13,19,23H,12,14H2,1-5H3,(H,24,25)
• InChIKey: YCTSEBSOLPCRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}-N-(2,4-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}-N-(2,4-dimethylphenyl)acetamide
• 别名: N-(2,4-dimethylphenyl)-2-[(3,3-dimethyl-1-pyridin-3-ylbutyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.958495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6370425
• LogD (pH = 7.4): 3.367975
• Log P: 4.2237825
• 摩尔折射率: 104.1609 cm^3
• 极化性: 40.02918 Å^3
• 极化表面积: 54.02 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: 3.49
• LOG S: -3.35
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7