2-methyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 675461
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(noc2CCN(C(=O)c2c3nc([nH]c3ccc2)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-13-22-17-9-5-8-15(20(17)23-13)21(26)25-11-10-18-16(12-25)19(24-27-18)14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,22,23)
• InChIKey: FQRFOVBWIOHUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-4-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazole
• 别名: 5-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.50496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3398342
• LogD (pH = 7.4): 2.5306783
• Log P: 2.5338435
• 摩尔折射率: 102.3973 cm^3
• 极化性: 40.58073 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2