1-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-imidazole

• ChemBase编号: 477879
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(noc2CCN(C(=O)c2n(cnc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1cncc1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-26-15-24-13-20(26)23(28)27-12-11-21-19(14-27)22(25-29-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3
• InChIKey: JTMSHNALRGEYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-imidazole
• IUPAC传统名: 1-methyl-5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]imidazole
• 别名: 3-biphenyl-4-yl-5-[(1-methyl-1H-imidazol-5-yl)carbonyl]-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): 2.6868842
• LogD (pH = 7.4): 2.7952073
• Log P: 2.7969532
• 摩尔折射率: 111.9113 cm^3
• 极化性: 44.032024 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.68
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3