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

• ChemBase编号: 623117
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(noc1CCN(C2)Cc1cc(cc(c1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(no3)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C21H22N2O3/c1-24-17-10-15(11-18(12-17)25-2)13-23-9-8-20-19(14-23)21(22-26-20)16-6-4-3-5-7-16/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: RVHBKRKLGRYYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(3,5-dimethoxybenzyl)-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): 1.5306154
• LogD (pH = 7.4): 3.1373034
• Log P: 3.4525824
• 摩尔折射率: 101.6434 cm^3
• 极化性: 39.98298 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.0
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3