methyl 2-[6-methyl-5-(thiophene-2-sulfonamidomethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]benzoate

• ChemBase编号: 371009
• 分子式: C23H23N3O5S2
• 平均质量: 485.57582
• 单一同位素质量: 485.10791285
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3c(C(=O)OC)cccc3)CC2)cnc1C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C23H23N3O5S2/c1-15-20(13-25-33(29,30)21-8-5-11-32-21)17-9-10-26(14-16(17)12-24-15)22(27)18-6-3-4-7-19(18)23(28)31-2/h3-8,11-12,25H,9-10,13-14H2,1-2H3
• InChIKey: FSTDHDVJZRGGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[6-methyl-5-(thiophene-2-sulfonamidomethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]benzoate
• IUPAC传统名: methyl 2-[6-methyl-5-(thiophene-2-sulfonamidomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
• 别名: methyl 2-{[6-methyl-5-{[(2-thienylsulfonyl)amino]methyl}-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

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): 2.2839308
• LogD (pH = 7.4): 2.4352424
• Log P: 2.4533925
• 摩尔折射率: 125.2448 cm^3
• 极化性: 48.30149 Å^3
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.3
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 5