N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 587261
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)C2(ON=C(C2)C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C1(C)ON=C(C1)C)c1nc2c(o1)cccn2
• InChI: InChI=1S/C19H18N4O4/c1-11-10-19(2,27-23-11)18(24)21-13-9-12(6-7-14(13)25-3)17-22-16-15(26-17)5-4-8-20-16/h4-9H,10H2,1-3H3,(H,21,24)
• InChIKey: BCZFMWRGTLJUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.272861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3046887
• LogD (pH = 7.4): 2.3099961
• Log P: 2.31012
• 摩尔折射率: 109.1054 cm^3
• 极化性: 38.01595 Å^3
• 极化表面积: 98.84 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: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 4