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

• ChemBase编号: 629881
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c12c(noc1CCN(C2)C1CCSCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C18H22N2O2S/c1-21-15-4-2-3-13(11-15)18-16-12-20(8-5-17(16)22-19-18)14-6-9-23-10-7-14/h2-4,11,14H,5-10,12H2,1H3
• InChIKey: ZMJFJUZFRIIQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-(thian-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-(thian-4-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-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): -0.3559867
• LogD (pH = 7.4): 1.3153594
• Log P: 2.7384408
• 摩尔折射率: 95.0207 cm^3
• 极化性: 37.56874 Å^3
• 极化表面积: 38.5 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: 2.73
• LOG S: -3.12
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2