N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 824592
• 分子式: C19H15N3O3S
• 平均质量: 365.4057
• 单一同位素质量: 365.08341236
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)Cc2cscc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1cscc1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C19H15N3O3S/c1-24-15-5-4-13(19-22-18-16(25-19)3-2-7-20-18)10-14(15)21-17(23)9-12-6-8-26-11-12/h2-8,10-11H,9H2,1H3,(H,21,23)
• InChIKey: JHVSTVXETHLYJB-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2-(thiophen-3-yl)acetamide
• 别名: N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.170633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1467881
• LogD (pH = 7.4): 3.1467817
• Log P: 3.1467886
• 摩尔折射率: 110.3945 cm^3
• 极化性: 38.18949 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.8
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5