methyl 4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzoate

• ChemBase编号: 657510
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C(=O)OC)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H22N2O4/c1-26-18-5-3-4-17(12-18)21-19-14-24(11-10-20(19)28-23-21)13-15-6-8-16(9-7-15)22(25)27-2/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: RNLUYHBCKCXOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzoate
• 别名: methyl 4-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5723023
• LogD (pH = 7.4): 3.2298162
• Log P: 3.6137307
• 摩尔折射率: 107.2055 cm^3
• 极化性: 41.87168 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.47
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4