4-acetamido-N-[2-(1-hydroxycyclopentyl)ethyl]-N,2-dimethylbenzamide

• ChemBase编号: 571011
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C18H26N2O3/c1-13-12-15(19-14(2)21)6-7-16(13)17(22)20(3)11-10-18(23)8-4-5-9-18/h6-7,12,23H,4-5,8-11H2,1-3H3,(H,19,21)
• InChIKey: WGCUEFGQQLLGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-[2-(1-hydroxycyclopentyl)ethyl]-N,2-dimethylbenzamide
• IUPAC传统名: 4-acetamido-N-[2-(1-hydroxycyclopentyl)ethyl]-N,2-dimethylbenzamide
• 别名: 4-(acetylamino)-N-[2-(1-hydroxycyclopentyl)ethyl]-N,2-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.722781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.670698
• LogD (pH = 7.4): 1.670698
• Log P: 1.6706983
• 摩尔折射率: 92.2945 cm^3
• 极化性: 34.43389 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.42
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5