2-(2-hydroxy-4-methylpentanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 849377
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(CC(C)C)O)CCc2cc1
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)O)C
• InChI: InChI=1S/C19H25N3O5S/c1-12(2)8-17(23)19(24)22-7-6-14-4-5-16(10-15(14)11-22)28(25,26)21-18-9-13(3)27-20-18/h4-5,9-10,12,17,23H,6-8,11H2,1-3H3,(H,20,21)
• InChIKey: LQAIDXJYAFJOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-4-methylpentanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-hydroxy-4-methylpentanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-hydroxy-4-methylpentanoyl)-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.8259053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6880907
• LogD (pH = 7.4): 0.9701524
• Log P: 1.8332813
• 摩尔折射率: 105.7886 cm^3
• 极化性: 40.686035 Å^3
• 极化表面积: 112.74 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: 2
• Log P: 2.32
• LOG S: -4.15
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5