3-(2-amino-1,3-thiazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]propanamide

• ChemBase编号: 670282
• 分子式: C13H12F3N3OS
• 平均质量: 315.3140896
• 单一同位素质量: 315.06531768
• SMILES: n1c(scc1CCC(=O)NCc1c(cc(c(c1)F)F)F)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C13H12F3N3OS/c14-9-4-11(16)10(15)3-7(9)5-18-12(20)2-1-8-6-21-13(17)19-8/h3-4,6H,1-2,5H2,(H2,17,19)(H,18,20)
• InChIKey: HETBKXRRKYBACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,4,5-trifluorobenzyl)propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9517882
• LogD (pH = 7.4): 2.0120778
• Log P: 2.012908
• 摩尔折射率: 72.9056 cm^3
• 极化性: 26.72054 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.983896
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.2
• LOG S: -2.52
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2