2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 838942
• 分子式: C13H13ClF3NO2
• 平均质量: 307.6960296
• 单一同位素质量: 307.058691
• SMILES: c1(C(=O)NCC2(COC2)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCC1(C)COC1
• InChI: InChI=1S/C13H13ClF3NO2/c1-12(6-20-7-12)5-18-11(19)9-4-8(13(15,16)17)2-3-10(9)14/h2-4H,5-7H2,1H3,(H,18,19)
• InChIKey: URAZPOPNMBSGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.233579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7519205
• LogD (pH = 7.4): 2.75192
• Log P: 2.7519207
• 摩尔折射率: 68.9932 cm^3
• 极化性: 25.528769 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.38
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4