3-methyl-5-({4-[3-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole

• ChemBase编号: 782007
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12C(N(Cc3onc(c3)C)CCc1[nH]cn2)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-3-9-25-16-6-4-5-15(11-16)20-19-18(21-13-22-19)7-8-24(20)12-17-10-14(2)23-26-17/h3-6,10-11,13,20H,1,7-9,12H2,2H3,(H,21,22)
• InChIKey: GUFAUYSBIRLPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-({4-[3-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• IUPAC传统名: 3-methyl-5-({4-[3-(prop-2-en-1-yloxy)phenyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• 别名: 4-[3-(allyloxy)phenyl]-5-[(3-methylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4011997
• LogD (pH = 7.4): 2.2076793
• Log P: 2.2592304
• 摩尔折射率: 100.8382 cm^3
• 极化性: 38.107964 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.02
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6