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

• ChemBase编号: 598630
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c12c(noc1CCN(C2)C1Cc2c(C1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O2/c1-25-19-8-4-7-17(13-19)22-20-14-24(10-9-21(20)26-23-22)18-11-15-5-2-3-6-16(15)12-18/h2-8,13,18H,9-12,14H2,1H3
• InChIKey: UAFCBAPCOIPRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-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): 0.7703671
• LogD (pH = 7.4): 2.336616
• Log P: 3.9985704
• 摩尔折射率: 102.915 cm^3
• 极化性: 40.285217 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: 3.88
• LOG S: -4.15
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2