N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-methyloxolane-2-carboxamide

• ChemBase编号: 384531
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(Nc1cc(C(=O)N(CC)CC)ccc1Cl)C1(OCCC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C1(C)CCCO1)Cl)CC
• InChI: InChI=1S/C17H23ClN2O3/c1-4-20(5-2)15(21)12-7-8-13(18)14(11-12)19-16(22)17(3)9-6-10-23-17/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,22)
• InChIKey: IIKUKQSFTROTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-methyloxolane-2-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-methyloxolane-2-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-2-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.520153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7030067
• LogD (pH = 7.4): 2.702976
• Log P: 2.7030072
• 摩尔折射率: 92.5478 cm^3
• 极化性: 34.658108 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.89
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5