2-(1,2-oxazole-5-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 384931
• 分子式: C18H16N4O4S
• 平均质量: 384.40904
• 单一同位素质量: 384.08922601
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3oncc3)CCc2cc1
• Canonical SMILES: O=C(c1ccno1)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C18H16N4O4S/c23-18(17-5-8-20-26-17)22-9-6-13-3-4-16(10-14(13)12-22)27(24,25)21-15-2-1-7-19-11-15/h1-5,7-8,10-11,21H,6,9,12H2
• InChIKey: PLYILEIMEZALMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-oxazole-5-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(1,2-oxazole-5-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(isoxazol-5-ylcarbonyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.161395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57922703
• LogD (pH = 7.4): 0.23164938
• Log P: 0.59013927
• 摩尔折射率: 98.8468 cm^3
• 极化性: 37.583454 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: -0.2
• LOG S: -3.14
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3