2-(2,2-dimethylpropanamido)-N-methyl-N-(oxan-4-yl)benzamide

• ChemBase编号: 794926
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1c(NC(=O)C(C)(C)C)cccc1)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1ccccc1NC(=O)C(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)17(22)19-15-8-6-5-7-14(15)16(21)20(4)13-9-11-23-12-10-13/h5-8,13H,9-12H2,1-4H3,(H,19,22)
• InChIKey: OJJSDYAXICLNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-methyl-N-(oxan-4-yl)benzamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-methyl-N-(oxan-4-yl)benzamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.44504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.919671
• LogD (pH = 7.4): 2.9196675
• Log P: 2.919671
• 摩尔折射率: 91.9707 cm^3
• 极化性: 34.582386 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4