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

• ChemBase编号: 579919
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H17ClN4O/c1-11-19-8-14(20-11)9-22-7-6-16-15(10-22)17(21-23-16)12-2-4-13(18)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: IYYIZTPNDPEOQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0755472
• LogD (pH = 7.4): 2.3010323
• Log P: 2.4580362
• 摩尔折射率: 90.3951 cm^3
• 极化性: 35.376705 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: 0.94
• LOG S: -1.39
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3