2-(cyclohex-1-en-1-yl)-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 819244
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c12c(noc2CCN(C1)C(=O)CC1=CCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H24N2O3/c1-25-17-9-5-8-16(13-17)21-18-14-23(11-10-19(18)26-22-21)20(24)12-15-6-3-2-4-7-15/h5-6,8-9,13H,2-4,7,10-12,14H2,1H3
• InChIKey: PKZHIDSMWJKEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(1-cyclohexen-1-ylacetyl)-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): 3.0091987
• LogD (pH = 7.4): 3.0091991
• Log P: 3.0091991
• 摩尔折射率: 101.4661 cm^3
• 极化性: 39.543274 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3