3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 827062
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1nc2c(n1C)cccc2
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H25FN4O/c1-16-12-17(8-9-20(16)26)19-13-18-14-30(11-10-22(18)29(3)25(19)31)15-24-27-21-6-4-5-7-23(21)28(24)2/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: FTZOYQQRCBCUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2872946
• LogD (pH = 7.4): 3.23146
• Log P: 3.277359
• 摩尔折射率: 122.1489 cm^3
• 极化性: 46.694946 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.68
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3