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

• ChemBase编号: 602714
• 分子式: C17H22N4O4S2
• 平均质量: 410.51098
• 单一同位素质量: 410.1082472
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C(OC)CC)CCc2cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)OC
• InChI: InChI=1S/C17H22N4O4S2/c1-4-15(25-3)16(22)21-8-7-12-5-6-14(9-13(12)10-21)27(23,24)20-17-19-18-11(2)26-17/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: ZMXXOCJWOKMHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxybutanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-methoxybutanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-methoxybutanoyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1375349
• LogD (pH = 7.4): 0.52822226
• Log P: 1.1686167
• 摩尔折射率: 103.7302 cm^3
• 极化性: 39.8921 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.49
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5