N-[(3,4-difluorophenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 834850
• 分子式: C13H15F2NO2
• 平均质量: 255.2605064
• 单一同位素质量: 255.10708517
• SMILES: C1(C(=O)NCc2cc(c(cc2)F)F)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H15F2NO2/c1-18-8-13(4-5-13)12(17)16-7-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
• InChIKey: YZHCLTWYEASDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.740521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9014306
• LogD (pH = 7.4): 1.9014304
• Log P: 1.9014306
• 摩尔折射率: 62.8341 cm^3
• 极化性: 23.82658 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: 0.77
• LOG S: -1.72
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5