3-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-2-methoxy-4,6-dimethylpyridine

• ChemBase编号: 463289
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2n(Cc3c(nc(cc3C)C)OC)ccn2)onc(c1)CC
• Canonical SMILES: COc1nc(C)cc(c1Cn1ccnc1c1onc(c1)CC)C
• InChI: InChI=1S/C17H20N4O2/c1-5-13-9-15(23-20-13)16-18-6-7-21(16)10-14-11(2)8-12(3)19-17(14)22-4/h6-9H,5,10H2,1-4H3
• InChIKey: JGDGSIXDNMOSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-2-methoxy-4,6-dimethylpyridine
• IUPAC传统名: 3-{[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-2-methoxy-4,6-dimethylpyridine
• 别名: 3-{[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-2-methoxy-4,6-dimethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7031393
• LogD (pH = 7.4): 2.8066394
• Log P: 2.8080533
• 摩尔折射率: 98.4141 cm^3
• 极化性: 33.523544 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.15
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5