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

• ChemBase编号: 793708
• 分子式: C18H17N5O4S
• 平均质量: 399.42368
• 单一同位素质量: 399.10012505
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3nnccc3)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cccnn1
• InChI: InChI=1S/C18H17N5O4S/c1-12-9-17(21-27-12)22-28(25,26)15-5-4-13-6-8-23(11-14(13)10-15)18(24)16-3-2-7-19-20-16/h2-5,7,9-10H,6,8,11H2,1H3,(H,21,22)
• InChIKey: ASKKBRGREYOBNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.825904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72504437
• LogD (pH = 7.4): 0.0071087023
• Log P: 0.87023735
• 摩尔折射率: 103.9238 cm^3
• 极化性: 38.49179 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: -0.03
• LOG S: -3.4
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3