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

• ChemBase编号: 463278
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(OCC2)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H22N2O3/c1-25-18-4-2-3-17(12-18)22-19-14-24(9-7-21(19)27-23-22)13-15-5-6-20-16(11-15)8-10-26-20/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: FNBZTKDBVJETMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3219807
• LogD (pH = 7.4): 3.0240564
• Log P: 3.492471
• 摩尔折射率: 104.953 cm^3
• 极化性: 41.014057 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.35
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3