N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 472200
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO3/c1-17(2)11-14(7-9-22-17)16(20)19-8-10-21-12-13-3-5-15(18)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,19,20)
• InChIKey: UDKGKFONGYXLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.965093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5930872
• LogD (pH = 7.4): 2.5930874
• Log P: 2.5930874
• 摩尔折射率: 87.6312 cm^3
• 极化性: 34.322758 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.94
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6