3-(2H-1,3-benzodioxol-5-yl)-5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 677612
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12c(noc2CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c24-21(15-8-12-1-2-13(15)7-12)23-6-5-17-16(10-23)20(22-27-17)14-3-4-18-19(9-14)26-11-25-18/h1-4,9,12-13,15H,5-8,10-11H2/t12-,13+,15+/m1/s1
• InChIKey: KQRSUBKDHSNGRY-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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): 2.3109026
• LogD (pH = 7.4): 2.3109038
• Log P: 2.3109038
• 摩尔折射率: 99.1553 cm^3
• 极化性: 38.761112 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2