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

• ChemBase编号: 658295
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(noc2CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H22N2O3/c1-25-16-4-2-3-15(11-16)20-18-12-23(8-7-19(18)26-22-20)21(24)17-10-13-5-6-14(17)9-13/h2-6,11,13-14,17H,7-10,12H2,1H3/t13-,14+,17+/m1/s1
• InChIKey: CIQGNOLKWKJSJE-KEYYUXOJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5299978
• LogD (pH = 7.4): 2.529999
• Log P: 2.529999
• 摩尔折射率: 99.8516 cm^3
• 极化性: 38.8125 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.74
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2