N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 545990
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)C3ON=C(C3)C(C)C)cccc1)c(cs2)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C19H19N5O3S/c1-10(2)14-8-15(27-23-14)17(25)20-13-7-5-4-6-12(13)16-18(26)21-19-24(22-16)11(3)9-28-19/h4-7,9-10,15H,8H2,1-3H3,(H,20,25)
• InChIKey: MIXUOILMSWFVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.515987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1086574
• LogD (pH = 7.4): 3.111098
• Log P: 3.1111622
• 摩尔折射率: 108.1324 cm^3
• 极化性: 40.240467 Å^3
• 极化表面积: 95.72 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: 1.69
• LOG S: -3.54
• 极化表面积: 97.95 Å^2
• 可自由旋转的化学键: 4