N-(1-ethyl-2-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl)benzenesulfonamide

• ChemBase编号: 714693
• 分子式: C24H24N4O3S2
• 平均质量: 480.60236
• 单一同位素质量: 480.12898265
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N3Cc4c(scc4)CC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C24H24N4O3S2/c1-3-28-16(2)25-21-14-18(26-33(30,31)19-7-5-4-6-8-19)13-20(23(21)28)24(29)27-11-9-22-17(15-27)10-12-32-22/h4-8,10,12-14,26H,3,9,11,15H2,1-2H3
• InChIKey: SWWIIUXWTUFWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-2-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl)benzenesulfonamide
• IUPAC传统名: N-(1-ethyl-2-methyl-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl)benzenesulfonamide
• 别名: N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-ethyl-2-methyl-1H-benzimidazol-5-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.5762544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8740647
• LogD (pH = 7.4): 3.2118325
• Log P: 3.2925029
• 摩尔折射率: 129.681 cm^3
• 极化性: 50.74447 Å^3
• 极化表面积: 84.3 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: 4.39
• LOG S: -5.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3