1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 358048
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(noc2CCN(C(=O)C(n2ncnc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c1-16(28-15-24-14-25-28)23(29)27-12-11-21-20(13-27)22(26-30-21)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14-16H,11-13H2,1H3
• InChIKey: FVSXBANZIYQHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-(4-biphenylyl)-5-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 2.9020593
• LogD (pH = 7.4): 2.9022486
• Log P: 2.902251
• 摩尔折射率: 125.5821 cm^3
• 极化性: 45.265545 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4