3-(3,4-difluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide

• ChemBase编号: 377229
• 分子式: C14H17F2NO2
• 平均质量: 269.2870864
• 单一同位素质量: 269.12273523
• SMILES: C1(CNC(=O)CCc2cc(c(cc2)F)F)(COC1)C
• Canonical SMILES: O=C(CCc1ccc(c(c1)F)F)NCC1(C)COC1
• InChI: InChI=1S/C14H17F2NO2/c1-14(8-19-9-14)7-17-13(18)5-3-10-2-4-11(15)12(16)6-10/h2,4,6H,3,5,7-9H2,1H3,(H,17,18)
• InChIKey: MWJKANMASPFEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.160325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9801652
• LogD (pH = 7.4): 1.9801654
• Log P: 1.9801654
• 摩尔折射率: 67.2999 cm^3
• 极化性: 25.649508 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: 1.19
• LOG S: -2.18
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5