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

• ChemBase编号: 487475
• 分子式: C25H23N3O3S2
• 平均质量: 477.59842
• 单一同位素质量: 477.11808361
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3cc4c(cc3)cccc4)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H23N3O3S2/c1-17-24(14-27-33(30,31)22-9-11-32-16-22)23-8-10-28(15-21(23)13-26-17)25(29)20-7-6-18-4-2-3-5-19(18)12-20/h2-7,9,11-13,16,27H,8,10,14-15H2,1H3
• InChIKey: YABDVIULKDZZNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1040988
• LogD (pH = 7.4): 3.2679937
• Log P: 3.2733963
• 摩尔折射率: 130.5098 cm^3
• 极化性: 51.287083 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: 3.66
• LOG S: -5.95
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4