N-{[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 416911
• 分子式: C22H24N4O4S2
• 平均质量: 472.58036
• 单一同位素质量: 472.12389727
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(CNS(=O)(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C22H24N4O4S2/c1-14-18(12-24-32(28,29)20-7-4-10-31-20)16-8-9-26(13-15(16)11-23-14)22(27)21-17-5-2-3-6-19(17)30-25-21/h4,7,10-11,24H,2-3,5-6,8-9,12-13H2,1H3
• InChIKey: HPSALEOGNDUATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2471993
• LogD (pH = 7.4): 2.398509
• Log P: 2.416659
• 摩尔折射率: 121.8032 cm^3
• 极化性: 46.388615 Å^3
• 极化表面积: 105.4 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.32
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4