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

• ChemBase编号: 409411
• 分子式: C19H23N3O3S2
• 平均质量: 405.53422
• 单一同位素质量: 405.11808361
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(SC)cc3)CC2)cnc1C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C19H23N3O3S2/c1-13-18(11-21-27(3,24)25)17-8-9-22(12-15(17)10-20-13)19(23)14-4-6-16(26-2)7-5-14/h4-7,10,21H,8-9,11-12H2,1-3H3
• InChIKey: ZYZOWGHYNZVCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(methylsulfanyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[4-(methylsulfanyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({3-methyl-7-[4-(methylthio)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): 0.8478783
• LogD (pH = 7.4): 1.0142854
• Log P: 1.0171686
• 摩尔折射率: 109.5637 cm^3
• 极化性: 42.30258 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: 1.36
• LOG S: -4.41
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3