2-(dimethyl-1,2-oxazole-4-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 717405
• 分子式: C19H20N4O5S
• 平均质量: 416.4509
• 单一同位素质量: 416.11544076
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3c(onc3C)C)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H20N4O5S/c1-11-8-17(21-27-11)22-29(25,26)16-5-4-14-6-7-23(10-15(14)9-16)19(24)18-12(2)20-28-13(18)3/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,22)
• InChIKey: HTAAEIDFLLMLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.8259077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2321059
• LogD (pH = 7.4): 0.5141776
• Log P: 1.3773063
• 摩尔折射率: 107.7726 cm^3
• 极化性: 39.819748 Å^3
• 极化表面积: 118.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.92
• 极化表面积: 118.54 Å^2
• 可自由旋转的化学键: 3