N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 755400
• 分子式: C16H15N5O4S2
• 平均质量: 405.4514
• 单一同位素质量: 405.05654599
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)c3nocc3)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C16H15N5O4S2/c1-10-17-18-16(26-10)20-27(23,24)13-3-2-11-4-6-21(9-12(11)8-13)15(22)14-5-7-25-19-14/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,20)
• InChIKey: WZBFUPPUGXRAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(isoxazol-3-ylcarbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5729675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8249399
• LogD (pH = 7.4): 0.21562691
• Log P: 0.8560217
• 摩尔折射率: 99.9994 cm^3
• 极化性: 37.30009 Å^3
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.88
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3