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

• ChemBase编号: 633822
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(C(C)C)O)CCc2cc1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)O)C
• InChI: InChI=1S/C18H23N3O5S/c1-11(2)17(22)18(23)21-7-6-13-4-5-15(9-14(13)10-21)27(24,25)20-16-8-12(3)26-19-16/h4-5,8-9,11,17,22H,6-7,10H2,1-3H3,(H,19,20)
• InChIKey: OYRTYCFJGONYQN-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)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-hydroxy-3-methylbutanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-hydroxy-3-methylbutanoyl)-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): 1.3214759
• LogD (pH = 7.4): 0.60353696
• Log P: 1.4666663
• 摩尔折射率: 101.1106 cm^3
• 极化性: 38.85695 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.6
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4