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

• ChemBase编号: 640898
• 分子式: C20H20N4O4S
• 平均质量: 412.4622
• 单一同位素质量: 412.12052614
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3c(ccnc3)C)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C20H20N4O4S/c1-13-5-7-21-11-18(13)20(25)24-8-6-15-3-4-17(10-16(15)12-24)29(26,27)23-19-9-14(2)28-22-19/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,22,23)
• InChIKey: BRRJUIWZUPWQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8512297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7860702
• LogD (pH = 7.4): 1.1138269
• Log P: 1.795354
• 摩尔折射率: 109.4737 cm^3
• 极化性: 41.084255 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.33
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3