N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(pyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 768695
• 分子式: C19H19N5O4S
• 平均质量: 413.45026
• 单一同位素质量: 413.11577511
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3nnccc3)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C19H19N5O4S/c1-13-9-16(23-28-13)11-21-29(26,27)17-5-4-15-12-24(8-6-14(15)10-17)19(25)18-3-2-7-20-22-18/h2-5,7,9-10,21H,6,8,11-12H2,1H3
• InChIKey: BZKYSFSANYAMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(pyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(pyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-2-(pyridazin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.1096115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4237541
• LogD (pH = 7.4): 0.42301625
• Log P: 0.42376637
• 摩尔折射率: 107.9231 cm^3
• 极化性: 40.32554 Å^3
• 极化表面积: 118.29 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: 7
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.78
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 4