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

• ChemBase编号: 449812
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-25-21(24)23-13-12-18-17(14-23)20(22-26-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3
• InChIKey: BKRRESGQEXEVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• IUPAC传统名: methyl 3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• 别名: methyl 3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4990616
• LogD (pH = 7.4): 3.4990618
• Log P: 3.4990618
• 摩尔折射率: 99.2179 cm^3
• 极化性: 37.62539 Å^3
• 极化表面积: 55.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 55.57 Å^2