2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 443574
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(C(C)C)O)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)O)C
• InChI: InChI=1S/C19H25N3O5S/c1-12(2)18(23)19(24)22-7-6-14-9-17(5-4-15(14)11-22)28(25,26)20-10-16-8-13(3)27-21-16/h4-5,8-9,12,18,20,23H,6-7,10-11H2,1-3H3
• InChIKey: DQKDHBLDNJVISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.108982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0201846
• LogD (pH = 7.4): 1.0194441
• Log P: 1.0201954
• 摩尔折射率: 105.1099 cm^3
• 极化性: 40.692272 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: 0.95
• LOG S: -2.98
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5