methyl 3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}benzoate

• ChemBase编号: 396419
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(C(=O)OC)ccc1)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H18N2O4/c1-26-21(25)16-9-5-8-15(12-16)20(24)23-11-10-18-17(13-23)19(22-27-18)14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3
• InChIKey: VXOCJQVPCNVWND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1279972
• LogD (pH = 7.4): 3.1279976
• Log P: 3.1279976
• 摩尔折射率: 101.0714 cm^3
• 极化性: 38.895844 Å^3
• 极化表面积: 72.64 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: 3.03
• LOG S: -4.21
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3