N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 368798
• 分子式: C26H25F2N3O2S
• 平均质量: 481.5574064
• 单一同位素质量: 481.1635545
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H25F2N3O2S/c1-16-21(14-30-26(33)20-7-3-4-9-23(20)34-2)19-10-11-31(15-18(19)13-29-16)24(32)12-17-6-5-8-22(27)25(17)28/h3-9,13H,10-12,14-15H2,1-2H3,(H,30,33)
• InChIKey: MNTCZSUANNQTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.35802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4710543
• LogD (pH = 7.4): 3.6392002
• Log P: 3.6418734
• 摩尔折射率: 131.1174 cm^3
• 极化性: 48.96392 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.95
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5