3-(3-methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 546927
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c12c(noc2CCN(C(=O)c2cscc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C18H16N2O3S/c1-22-14-4-2-3-12(9-14)17-15-10-20(7-5-16(15)23-19-17)18(21)13-6-8-24-11-13/h2-4,6,8-9,11H,5,7,10H2,1H3
• InChIKey: NDSYFFPSCAPLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.747291
• LogD (pH = 7.4): 2.7472913
• Log P: 2.7472913
• 摩尔折射率: 92.6151 cm^3
• 极化性: 35.66578 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2