{3-[2-(3-ethenylphenyl)-1H-imidazol-1-yl]phenyl}methanamine

• ChemBase编号: 546692
• 分子式: C18H17N3
• 平均质量: 275.34768
• 单一同位素质量: 275.14224756
• SMILES: n1(c(ncc1)c1cc(C=C)ccc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)n1ccnc1c1cccc(c1)C=C
• InChI: InChI=1S/C18H17N3/c1-2-14-5-3-7-16(11-14)18-20-9-10-21(18)17-8-4-6-15(12-17)13-19/h2-12H,1,13,19H2
• InChIKey: DIPNFODLJQWMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(3-ethenylphenyl)-1H-imidazol-1-yl]phenyl}methanamine
• IUPAC传统名: {3-[2-(3-ethenylphenyl)imidazol-1-yl]phenyl}methanamine
• 别名: 1-{3-[2-(3-vinylphenyl)-1H-imidazol-1-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22395568
• LogD (pH = 7.4): 1.5183814
• Log P: 3.623651
• 摩尔折射率: 107.2677 cm^3
• 极化性: 34.712605 Å^3
• 极化表面积: 43.84 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: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.42
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 4