N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 776009
• 分子式: C16H22FNO2
• 平均质量: 279.3497832
• 单一同位素质量: 279.16345717
• SMILES: C1(C(C1)(C)C)C(=O)N(Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC1(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO2/c1-16(2)10-14(16)15(19)18(8-9-20-3)11-12-4-6-13(17)7-5-12/h4-7,14H,8-11H2,1-3H3
• InChIKey: INDLTZHTUXPUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxyethyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6041255
• LogD (pH = 7.4): 2.6041257
• Log P: 2.6041257
• 摩尔折射率: 76.5547 cm^3
• 极化性: 29.576502 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: 2.8
• LOG S: -3.63
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6