2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide

• ChemBase编号: 690094
• 分子式: C13H13F3N2O2S
• 平均质量: 318.3147296
• 单一同位素质量: 318.06498333
• SMILES: c1(c(cc(o1)C)CNC(=O)Cc1nc(sc1)C)C(F)(F)F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C13H13F3N2O2S/c1-7-3-9(12(20-7)13(14,15)16)5-17-11(19)4-10-6-21-8(2)18-10/h3,6H,4-5H2,1-2H3,(H,17,19)
• InChIKey: XRSUAEOCSABGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.996352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0562072
• LogD (pH = 7.4): 2.0575469
• Log P: 2.057565
• 摩尔折射率: 71.4885 cm^3
• 极化性: 26.191938 Å^3
• 极化表面积: 55.13 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: 1.84
• LOG S: -3.09
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5