N-(1-oxo-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-2-yl)methanesulfonamide

• ChemBase编号: 543343
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c12c(noc2CCN(C(=O)C(NS(=O)(=O)C)C)C1)c1ccccc1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C16H19N3O4S/c1-11(18-24(2,21)22)16(20)19-9-8-14-13(10-19)15(17-23-14)12-6-4-3-5-7-12/h3-7,11,18H,8-10H2,1-2H3
• InChIKey: JJQXSNQQQXHDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-oxo-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-oxo-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-2-yl)methanesulfonamide
• 别名: N-[1-methyl-2-oxo-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.136147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22885683
• LogD (pH = 7.4): 0.2281603
• Log P: 0.22886598
• 摩尔折射率: 89.274 cm^3
• 极化性: 35.963173 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3