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

• ChemBase编号: 438542
• 分子式: C19H18N4O5S
• 平均质量: 414.43502
• 单一同位素质量: 414.0997907
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3ncccc3O)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H18N4O5S/c1-12-9-17(21-28-12)22-29(26,27)15-5-4-13-6-8-23(11-14(13)10-15)19(25)18-16(24)3-2-7-20-18/h2-5,7,9-10,24H,6,8,11H2,1H3,(H,21,22)
• InChIKey: ZJPIURVIMBJHPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.817207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0471578
• LogD (pH = 7.4): 1.0949451
• Log P: 2.196442
• 摩尔折射率: 106.0414 cm^3
• 极化性: 39.986954 Å^3
• 极化表面积: 125.63 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: 2
• Log P: 1.79
• LOG S: -3.75
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 3