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

• ChemBase编号: 575022
• 分子式: C15H13ClF3N3O2
• 平均质量: 359.7308296
• 单一同位素质量: 359.06483901
• SMILES: n1c(noc1CCNC(=O)c1cc(C(F)(F)F)ccc1Cl)C1CC1
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H13ClF3N3O2/c16-11-4-3-9(15(17,18)19)7-10(11)14(23)20-6-5-12-21-13(22-24-12)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,20,23)
• InChIKey: PRQZJDVVPGMFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.559612
• LogD (pH = 7.4): 3.5596116
• Log P: 3.559612
• 摩尔折射率: 82.0903 cm^3
• 极化性: 29.554024 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6