N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 673832
• 分子式: C17H21F2NO2
• 平均质量: 309.3509464
• 单一同位素质量: 309.15403536
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2NO2/c1-16(2)10-11(5-8-22-16)15(21)20-17(6-7-17)13-9-12(18)3-4-14(13)19/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: ZHRNPRFQWNCJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.350736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7107549
• LogD (pH = 7.4): 2.710751
• Log P: 2.7107553
• 摩尔折射率: 79.3165 cm^3
• 极化性: 30.41496 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.12
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3