5-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 515796
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)OC)OCC)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-3-26-21-13-16(9-10-20(21)25-2)14-24-12-11-19-18(15-24)22(23-27-19)17-7-5-4-6-8-17/h4-10,13H,3,11-12,14-15H2,1-2H3
• InChIKey: JXINGEXZXWLBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(3-ethoxy-4-methoxybenzyl)-3-phenyl-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): 1.8820193
• LogD (pH = 7.4): 3.4912045
• Log P: 3.8093903
• 摩尔折射率: 106.392 cm^3
• 极化性: 41.829197 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.6
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3