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

• ChemBase编号: 690114
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H20N4O2/c1-12-19-9-14(20-12)10-22-7-6-17-16(11-22)18(21-24-17)13-4-3-5-15(8-13)23-2/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: MXNMTCQWAVOSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methyl-1H-imidazole
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methyl-1H-imidazole
• 别名: 3-(3-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31306452
• LogD (pH = 7.4): 1.5390894
• Log P: 1.6963203
• 摩尔折射率: 92.0535 cm^3
• 极化性: 36.03216 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.68
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4