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

• ChemBase编号: 591948
• 分子式: C14H15F3N2O2S
• 平均质量: 332.3413096
• 单一同位素质量: 332.08063339
• SMILES: c1(c(cc(o1)C)CNC(=O)CCc1c(ncs1)C)C(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2O2S/c1-8-5-10(13(21-8)14(15,16)17)6-18-12(20)4-3-11-9(2)19-7-22-11/h5,7H,3-4,6H2,1-2H3,(H,18,20)
• InChIKey: GHIFYGAAAKIFGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2261505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2566948
• LogD (pH = 7.4): 2.2570233
• Log P: 2.257028
• 摩尔折射率: 76.5504 cm^3
• 极化性: 27.988386 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6