N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 854965
• 分子式: C15H19ClFNO2
• 平均质量: 299.7682632
• 单一同位素质量: 299.10883475
• SMILES: C1(C(=O)N(Cc2c(F)cccc2Cl)CC)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C15H19ClFNO2/c1-3-18(14(19)15(7-8-15)10-20-2)9-11-12(16)5-4-6-13(11)17/h4-6H,3,7-10H2,1-2H3
• InChIKey: IMZLLZCAJIDTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9432573
• LogD (pH = 7.4): 2.9432573
• Log P: 2.9432573
• 摩尔折射率: 77.0678 cm^3
• 极化性: 29.660383 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 1.78
• LOG S: -2.91
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6