3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 539324
• 分子式: C24H19FN4O2S
• 平均质量: 446.4966632
• 单一同位素质量: 446.12127509
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1scnc1)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)c1scnc1
• InChI: InChI=1S/C24H19FN4O2S/c25-20-4-2-1-3-18(20)19-11-17-14-28(24(31)22-12-27-15-32-22)10-7-21(17)29(23(19)30)13-16-5-8-26-9-6-16/h1-6,8-9,11-12,15H,7,10,13-14H2
• InChIKey: PYKRFMKHESFCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,3-thiazole-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-1-(4-pyridinylmethyl)-6-(1,3-thiazol-5-ylcarbonyl)-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): 1.7259848
• LogD (pH = 7.4): 1.8338481
• Log P: 1.8354656
• 摩尔折射率: 121.7508 cm^3
• 极化性: 44.849964 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4