5-cyclopropyl-3-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 658781
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C24H22N4O2/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)23-20-14-28(13-12-21(20)29-27-23)15-22-25-24(30-26-22)19-10-11-19/h1-9,19H,10-15H2
• InChIKey: OFCVUOAJMORGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopropyl-3-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-biphenyl-4-yl-5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 4.4978905
• LogD (pH = 7.4): 4.7119975
• Log P: 4.715541
• 摩尔折射率: 115.8199 cm^3
• 极化性: 45.73166 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.67
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5