2-(5-ethyl-1,3-oxazole-4-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 835075
• 分子式: C20H20N4O4S
• 平均质量: 412.4622
• 单一同位素质量: 412.12052614
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)c3ncoc3CC)CC2)cc1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H20N4O4S/c1-2-18-19(22-13-28-18)20(25)24-9-7-14-10-17(6-5-15(14)12-24)29(26,27)23-16-4-3-8-21-11-16/h3-6,8,10-11,13,23H,2,7,9,12H2,1H3
• InChIKey: YWQPSXPOKHZAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1686687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.344645
• LogD (pH = 7.4): 1.0003366
• Log P: 1.3554182
• 摩尔折射率: 107.5384 cm^3
• 极化性: 41.167084 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.1
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4