1-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 432111
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: C1(C(C1)(C)C)(C(=O)NC1(COC)CCCC1)c1c(F)cccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C19H26FNO2/c1-17(2)12-19(17,14-8-4-5-9-15(14)20)16(22)21-18(13-23-3)10-6-7-11-18/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,21,22)
• InChIKey: SODRJCFPQWXKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-2,2-dimethylcyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.918708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6242652
• LogD (pH = 7.4): 3.6242642
• Log P: 3.6242654
• 摩尔折射率: 87.9442 cm^3
• 极化性: 34.36593 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.23
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5