N-({3-methyl-7-[4-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase编号: 400358
• 分子式: C19H20F3N3O3S
• 平均质量: 427.4406096
• 单一同位素质量: 427.11774718
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cnc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C19H20F3N3O3S/c1-12-17(10-24-29(2,27)28)16-7-8-25(11-14(16)9-23-12)18(26)13-3-5-15(6-4-13)19(20,21)22/h3-6,9,24H,7-8,10-11H2,1-2H3
• InChIKey: HLLRINRIHMIKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({3-methyl-7-[4-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0975096
• LogD (pH = 7.4): 1.2639167
• Log P: 1.2667999
• 摩尔折射率: 102.7785 cm^3
• 极化性: 38.59285 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.09
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3