3-(4-fluoro-3-methylphenyl)-1-methyl-6-(quinolin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 326533
• 分子式: C26H24FN3O
• 平均质量: 413.4866632
• 单一同位素质量: 413.19034062
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H24FN3O/c1-17-13-19(8-10-23(17)27)22-14-20-15-30(12-11-25(20)29(2)26(22)31)16-21-9-7-18-5-3-4-6-24(18)28-21/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: SYEQNONPWAYTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-(quinolin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-(quinolin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-(2-quinolinylmethyl)-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): 2.6192389
• LogD (pH = 7.4): 3.8370147
• Log P: 3.933385
• 摩尔折射率: 122.4138 cm^3
• 极化性: 47.248173 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3