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

• ChemBase编号: 444707
• 分子式: C24H18F2N4O2S
• 平均质量: 464.4871264
• 单一同位素质量: 464.11185328
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ncsc1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)c1cscn1
• InChI: InChI=1S/C24H18F2N4O2S/c25-16-4-5-18(20(26)10-16)19-9-15-11-29(24(32)21-13-33-14-28-21)8-6-22(15)30(23(19)31)12-17-3-1-2-7-27-17/h1-5,7,9-10,13-14H,6,8,11-12H2
• InChIKey: YQJBHUGJELJUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-6-(1,3-thiazole-4-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-6-(1,3-thiazole-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2,4-difluorophenyl)-1-(2-pyridinylmethyl)-6-(1,3-thiazol-4-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): 2.295809
• LogD (pH = 7.4): 2.3128285
• Log P: 2.3130503
• 摩尔折射率: 121.2889 cm^3
• 极化性: 44.577023 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: 2.27
• LOG S: -5.53
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4