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

• ChemBase编号: 370738
• 分子式: C19H15F3N4O3S
• 平均质量: 436.4076096
• 单一同位素质量: 436.08169602
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C(=O)c1nsnc1)C2
• Canonical SMILES: O=C(c1nsnc1)N1CCc2c(C1)cc(c(=O)n2C)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H15F3N4O3S/c1-25-16-6-7-26(18(28)15-9-23-30-24-15)10-12(16)8-14(17(25)27)11-2-4-13(5-3-11)29-19(20,21)22/h2-5,8-9H,6-7,10H2,1H3
• InChIKey: ADTOXBVXLJZYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-(1,2,5-thiadiazol-3-ylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5941443
• LogD (pH = 7.4): 2.5941443
• Log P: 2.5941443
• 摩尔折射率: 101.5607 cm^3
• 极化性: 37.64068 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.51
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3