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

• ChemBase编号: 644987
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12c(noc1CCN(C2)Cc1c(nccc1)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Nc1ncccc1CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c25-24-20(7-4-13-26-24)15-28-14-12-22-21(16-28)23(27-29-22)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-11,13H,12,14-16H2,(H2,25,26)
• InChIKey: YUVWUEIVTOMAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine
• 别名: 3-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1079988
• LogD (pH = 7.4): 3.7027159
• Log P: 3.9630094
• 摩尔折射率: 116.7102 cm^3
• 极化性: 46.231197 Å^3
• 极化表面积: 68.18 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: 1
• Log P: 3.02
• LOG S: -3.56
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4