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

• ChemBase编号: 767833
• 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)CCOCC)CCc2cc1
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O4S2/c1-3-25-9-7-16(22)21-8-6-13-4-5-15(10-14(13)11-21)27(23,24)20-17-19-18-12(2)26-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: MXJBHIDMSAIGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxypropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(3-ethoxypropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(3-ethoxypropanoyl)-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): 0.64006895
• LogD (pH = 7.4): 0.0307564
• Log P: 0.6711507
• 摩尔折射率: 104.1603 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.29
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6