2-chloro-N-(2,2-dimethyloxan-4-yl)-5-acetamido-N-methylbenzamide

• ChemBase编号: 545587
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N(C1CC(OCC1)(C)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(C1CCOC(C1)(C)C)C)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-11(21)19-12-5-6-15(18)14(9-12)16(22)20(4)13-7-8-23-17(2,3)10-13/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,21)
• InChIKey: ZGEFZMBHRMAFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2,2-dimethyloxan-4-yl)-5-acetamido-N-methylbenzamide
• IUPAC传统名: 2-chloro-N-(2,2-dimethyloxan-4-yl)-5-acetamido-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.009298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.771331
• LogD (pH = 7.4): 1.771331
• Log P: 1.7713311
• 摩尔折射率: 92.1301 cm^3
• 极化性: 34.65667 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3