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

• ChemBase编号: 454362
• 分子式: C22H21N3O5S2
• 平均质量: 471.54924
• 单一同位素质量: 471.09226279
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3cc4c(OCO4)cc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O5S2/c1-14-19(10-24-32(27,28)17-5-7-31-12-17)18-4-6-25(11-16(18)9-23-14)22(26)15-2-3-20-21(8-15)30-13-29-20/h2-3,5,7-9,12,24H,4,6,10-11,13H2,1H3
• InChIKey: LARZLQVPLAZFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• IUPAC传统名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylcarbonyl)-3-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7378554
• LogD (pH = 7.4): 1.9017504
• Log P: 1.907153
• 摩尔折射率: 119.8265 cm^3
• 极化性: 46.351322 Å^3
• 极化表面积: 97.83 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: 2.29
• LOG S: -4.25
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 4