1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 520790
• 分子式: C23H21F3N4O2S
• 平均质量: 474.4986496
• 单一同位素质量: 474.13373159
• SMILES: c12n(c(c(n1)C)CN1Cc3c(n(c(=O)c(c3)c3ccc(OC(F)(F)F)cc3)C)CC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCc3c(C1)cc(c(=O)n3C)c1ccc(cc1)OC(F)(F)F)ccs2
• InChI: InChI=1S/C23H21F3N4O2S/c1-14-20(30-9-10-33-22(30)27-14)13-29-8-7-19-16(12-29)11-18(21(31)28(19)2)15-3-5-17(6-4-15)32-23(24,25)26/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: SLZOBNQXBJTTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-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): 2.0074496
• LogD (pH = 7.4): 3.2405941
• Log P: 3.340623
• 摩尔折射率: 128.7508 cm^3
• 极化性: 44.396133 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.31
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4