2-chloro-N-{2-[(2,2-dimethyloxan-4-yl)formamido]ethyl}benzamide

• ChemBase编号: 822879
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: c1(C(=O)NCCNC(=O)C2CC(OCC2)(C)C)c(Cl)cccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-17(2)11-12(7-10-23-17)15(21)19-8-9-20-16(22)13-5-3-4-6-14(13)18/h3-6,12H,7-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: NQLJCQKQLRLMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(2,2-dimethyloxan-4-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(2,2-dimethyloxan-4-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5692425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7916268
• LogD (pH = 7.4): 1.7916268
• Log P: 1.7916272
• 摩尔折射率: 90.0392 cm^3
• 极化性: 34.670753 Å^3
• 极化表面积: 67.43 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: 1.27
• LOG S: -2.75
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5