methyl 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate

• ChemBase编号: 542127
• 分子式: C21H17FN2O4
• 平均质量: 380.3690832
• 单一同位素质量: 380.11723525
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(C(=O)OC)ccc1)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H17FN2O4/c1-27-21(26)14-6-4-5-13(11-14)20(25)24-10-9-18-16(12-24)19(23-28-18)15-7-2-3-8-17(15)22/h2-8,11H,9-10,12H2,1H3
• InChIKey: DRMNBYTWHIYAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
• IUPAC传统名: methyl 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
• 别名: methyl 3-{[3-(2-fluorophenyl)-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): 3.2706993
• LogD (pH = 7.4): 3.2706995
• Log P: 3.2706995
• 摩尔折射率: 101.2878 cm^3
• 极化性: 38.586613 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: 3.21
• LOG S: -4.93
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3