2-({4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 325813
• 分子式: C24H21N3O
• 平均质量: 367.44304
• 单一同位素质量: 367.16846231
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncccc1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1n(cnc1c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C24H21N3O/c1-2-16-28-22-14-7-6-13-21(22)24-23(19-10-4-3-5-11-19)26-18-27(24)17-20-12-8-9-15-25-20/h2-15,18H,1,16-17H2
• InChIKey: URSAVHNCFNYMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({5-[2-(allyloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 极化性: 45.627365 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.591345
• LogD (pH = 7.4): 4.8367443
• Log P: 4.8406053
• 摩尔折射率: 111.2468 cm^3

Provided by Chembridge

• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.07