N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 686725
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: c1(c(=O)n(CC(=O)N(Cc2nc(sc2)C(C)C)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2S/c1-10(2)14-20-11(9-25-14)7-21(3)13(23)8-22-6-4-5-12(15(22)24)16(17,18)19/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: SFGHGMASPJJKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.265535
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9496386
• LogD (pH = 7.4): 1.9502255
• Log P: 1.950233
• 摩尔折射率: 88.8727 cm^3
• 极化性: 32.606617 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6