N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzenesulfonamide

• ChemBase编号: 315847
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C3=CC(=O)CC(O3)(C)C)CC2)cnc1C)c1ccccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O5S/c1-16-21(14-26-33(30,31)19-7-5-4-6-8-19)20-9-10-27(15-17(20)13-25-16)23(29)22-11-18(28)12-24(2,3)32-22/h4-8,11,13,26H,9-10,12,14-15H2,1-3H3
• InChIKey: NLLSPCLAWXMDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzenesulfonamide
• IUPAC传统名: N-{[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}benzenesulfonamide
• 别名: N-({7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.1705475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2217544
• LogD (pH = 7.4): 1.3877277
• Log P: 1.3910232
• 摩尔折射率: 125.7136 cm^3
• 极化性: 48.46121 Å^3
• 极化表面积: 105.67 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.67
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 4