N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 452606
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: C(C(=O)NCCOCc1ccc(Cl)cc1)(COC)(C)C
• Canonical SMILES: COCC(C(=O)NCCOCc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C15H22ClNO3/c1-15(2,11-19-3)14(18)17-8-9-20-10-12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: CUQLLXNHPXSGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-methoxy-2,2-dimethylpropanamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.854969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6368217
• LogD (pH = 7.4): 2.6368217
• Log P: 2.6368217
• 摩尔折射率: 80.0518 cm^3
• 极化性: 31.371275 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.33
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8