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

• ChemBase编号: 589785
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(Cc1c(onc1C)C)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H22N4O2/c1-12-16(13(2)25-22-12)10-23-8-7-17-18(11-23)21-19(20-17)14-5-4-6-15(9-14)24-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: DPLQOVMEMAQQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,2-oxazole
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74792635
• LogD (pH = 7.4): 1.8270503
• Log P: 1.8958817
• 摩尔折射率: 107.6914 cm^3
• 极化性: 37.103333 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: 2.11
• LOG S: -2.45
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4