N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 327531
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: C1(C(C1)C(=O)NCCOCc1ccc(Cl)cc1)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO2/c1-15(2)9-13(15)14(18)17-7-8-19-10-11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,17,18)
• InChIKey: WEAYDTOPODCONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.911832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8417923
• LogD (pH = 7.4): 2.8417923
• Log P: 2.8417923
• 摩尔折射率: 76.2464 cm^3
• 极化性: 29.937166 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.8
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6