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

• ChemBase编号: 541260
• 分子式: C19H23N3O3S2
• 平均质量: 405.53422
• 单一同位素质量: 405.11808361
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)/C(=C/C)/C)CC2)cnc1C
• Canonical SMILES: C/C=C(/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)\C
• InChI: InChI=1S/C19H23N3O3S2/c1-4-13(2)19(23)22-7-5-17-15(11-22)9-20-14(3)18(17)10-21-27(24,25)16-6-8-26-12-16/h4,6,8-9,12,21H,5,7,10-11H2,1-3H3/b13-4+
• InChIKey: LPTZUZJFGRJQHW-YIXHJXPBSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(2E)-2-methylbut-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[(2E)-2-methylbut-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({3-methyl-7-[(2E)-2-methyl-2-butenoyl]-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): 1.7989249
• LogD (pH = 7.4): 1.962821
• Log P: 1.9682236
• 摩尔折射率: 108.0674 cm^3
• 极化性: 41.574318 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: 1.63
• LOG S: -4.67
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4