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

• ChemBase编号: 824187
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c12c(noc1CCN(C2)Cc1nc2c([nH]1)cc(cc2)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H19ClN4O/c1-13-2-7-17-18(10-13)24-20(23-17)12-26-9-8-19-16(11-26)21(25-27-19)14-3-5-15(22)6-4-14/h2-7,10H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: CIWAOBGLDGXLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2565284
• LogD (pH = 7.4): 4.198736
• Log P: 4.244816
• 摩尔折射率: 106.8005 cm^3
• 极化性: 42.89977 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 4.09
• LOG S: -4.45
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3