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

• ChemBase编号: 792399
• 分子式: C19H19N5O4S
• 平均质量: 413.45026
• 单一同位素质量: 413.11577511
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3c(ncnc3)C)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H19N5O4S/c1-12-7-18(22-28-12)23-29(26,27)16-4-3-14-5-6-24(10-15(14)8-16)19(25)17-9-20-11-21-13(17)2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,23)
• InChIKey: FXBUUFTVIQRHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.825914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74447566
• LogD (pH = 7.4): 0.026560325
• Log P: 0.8896892
• 摩尔折射率: 107.8452 cm^3
• 极化性: 40.23707 Å^3
• 极化表面积: 118.29 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: 0.47
• LOG S: -2.62
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3