3-ethyl-5-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-imidazol-2-yl]-1,2-oxazole

• ChemBase编号: 552525
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2n(Cc3nc4n(c3)cc(cc4)C)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H17N5O/c1-3-13-8-15(23-20-13)17-18-6-7-21(17)10-14-11-22-9-12(2)4-5-16(22)19-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: QUDOGTQTGOYWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-imidazol-2-yl]-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)imidazol-2-yl]-1,2-oxazole
• 别名: 2-{[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5084819
• LogD (pH = 7.4): 2.2939432
• Log P: 2.3253446
• 摩尔折射率: 98.559 cm^3
• 极化性: 33.08914 Å^3
• 极化表面积: 61.15 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.74
• 极化表面积: 61.15 Å^2
• 可自由旋转的化学键: 4