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

• ChemBase编号: 326567
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(noc1CCN(C2)Cc1nc2n(c1)cc(cc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H22N4O2/c1-15-6-7-21-23-17(13-26(21)11-15)12-25-9-8-20-19(14-25)22(24-28-20)16-4-3-5-18(10-16)27-2/h3-7,10-11,13H,8-9,12,14H2,1-2H3
• InChIKey: ZCNXYPWISOVTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6431551
• LogD (pH = 7.4): 2.8777251
• Log P: 2.9914505
• 摩尔折射率: 109.5776 cm^3
• 极化性: 42.182037 Å^3
• 极化表面积: 55.8 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: 0
• Log P: 2.32
• LOG S: -2.9
• 极化表面积: 55.8 Å^2
• 可自由旋转的化学键: 4