5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-cyclopropylfuran-2-carboxamide

• ChemBase编号: 507171
• 分子式: C15H11ClF3NO3
• 平均质量: 345.7009496
• 单一同位素质量: 345.03795556
• SMILES: c1(oc(C(=O)NC2CC2)cc1)c1c(ccc(c1)OC(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1c1ccc(o1)C(=O)NC1CC1)OC(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO3/c16-11-4-3-9(23-15(17,18)19)7-10(11)12-5-6-13(22-12)14(21)20-8-1-2-8/h3-8H,1-2H2,(H,20,21)
• InChIKey: BEESMFHTZVITJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-cyclopropylfuran-2-carboxamide
• IUPAC传统名: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-cyclopropylfuran-2-carboxamide
• 别名: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-cyclopropyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.560884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.175756
• LogD (pH = 7.4): 4.175756
• Log P: 4.175756
• 摩尔折射率: 72.524 cm^3
• 极化性: 29.581589 Å^3
• 极化表面积: 51.47 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.93
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5