5-(cyclohex-3-ene-1-carbonyl)-3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 356532
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: c12c(noc2CCN(C1)C(=O)C1CC=CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C1CCC=CC1
• InChI: InChI=1S/C26H26N2O2/c29-26(21-14-8-3-9-15-21)28-17-16-23-22(18-28)25(27-30-23)24(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-8,10-13,21,24H,9,14-18H2
• InChIKey: PYAODQKUQVWJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-ene-1-carbonyl)-3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclohex-3-ene-1-carbonyl)-3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(3-cyclohexen-1-ylcarbonyl)-3-(diphenylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6313505
• LogD (pH = 7.4): 4.6313515
• Log P: 4.6313515
• 摩尔折射率: 119.9131 cm^3
• 极化性: 45.180866 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.8
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4