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

• ChemBase编号: 551143
• 分子式: C18H24N4O3S2
• 平均质量: 408.53816
• 单一同位素质量: 408.12898265
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C(CC)CC)CCc2cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)CC
• InChI: InChI=1S/C18H24N4O3S2/c1-4-13(5-2)17(23)22-9-8-14-6-7-16(10-15(14)11-22)27(24,25)21-18-20-19-12(3)26-18/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,20,21)
• InChIKey: INEUXTQGRKCHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylbutanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-ethylbutanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-ethylbutanoyl)-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: 6.5729685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.353029
• LogD (pH = 7.4): 1.7437167
• Log P: 2.384111
• 摩尔折射率: 106.6623 cm^3
• 极化性: 40.98591 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.47
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5