2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}phenoxymethyl)pyridine

• ChemBase编号: 547826
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1(c(ncc1)c1cc(OCc2ncccc2)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccnc1c1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H18N4O2/c1-15-11-18(23-26-15)13-24-10-9-22-20(24)16-5-4-7-19(12-16)25-14-17-6-2-3-8-21-17/h2-12H,13-14H2,1H3
• InChIKey: VAFWHPGEXMJFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}phenoxymethyl)pyridine
• 别名: 2-[(3-{1-[(5-methylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3503733
• LogD (pH = 7.4): 2.8863273
• Log P: 2.903875
• 摩尔折射率: 108.0899 cm^3
• 极化性: 37.713337 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 1.93
• LOG S: -2.07
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6