N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 618548
• 分子式: C16H19F2NO2
• 平均质量: 295.3243664
• 单一同位素质量: 295.13838529
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2(COC)CCC2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C16H19F2NO2/c1-21-10-15(5-2-6-15)14(20)19-16(7-8-16)12-9-11(17)3-4-13(12)18/h3-4,9H,2,5-8,10H2,1H3,(H,19,20)
• InChIKey: CCDGYZYQKDLXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.088227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7353323
• LogD (pH = 7.4): 2.7353246
• Log P: 2.7353325
• 摩尔折射率: 74.5359 cm^3
• 极化性: 28.58882 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: 2.51
• LOG S: -3.5
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5