1-methyl-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 839509
• 分子式: C21H18F3N3O3S2
• 平均质量: 481.5111296
• 单一同位素质量: 481.07416811
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C(=O)c1nc(sc1)SC)C2
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cc(c(=O)n2C)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H18F3N3O3S2/c1-26-17-7-8-27(19(29)16-11-32-20(25-16)31-2)10-13(17)9-15(18(26)28)12-3-5-14(6-4-12)30-21(22,23)24/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: UXHZQHBJPPDCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1829524
• LogD (pH = 7.4): 4.1829524
• Log P: 4.1829524
• 摩尔折射率: 114.2251 cm^3
• 极化性: 43.280727 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -6.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3