2-chloro-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 602992
• 分子式: C13H11ClF3N3O2
• 平均质量: 333.6935496
• 单一同位素质量: 333.04918895
• SMILES: c1(C(=O)N(CCc2ncon2)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CN(C(=O)c1cc(ccc1Cl)C(F)(F)F)CCc1nocn1
• InChI: InChI=1S/C13H11ClF3N3O2/c1-20(5-4-11-18-7-22-19-11)12(21)9-6-8(13(15,16)17)2-3-10(9)14/h2-3,6-7H,4-5H2,1H3
• InChIKey: DQANVYLCZJAQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8421354
• LogD (pH = 7.4): 2.8421357
• Log P: 2.8421357
• 摩尔折射率: 75.1471 cm^3
• 极化性: 26.720436 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.58
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5