2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-8-methoxyquinoline

• ChemBase编号: 744410
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1c(c2n(ccn2)CCc2nc[nH]c2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C18H17N5O/c1-24-16-4-2-3-13-5-6-15(22-17(13)16)18-20-8-10-23(18)9-7-14-11-19-12-21-14/h2-6,8,10-12H,7,9H2,1H3,(H,19,21)
• InChIKey: FXTLABTWPVYVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-8-methoxyquinoline
• IUPAC传统名: 2-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-8-methoxyquinoline
• 别名: 2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 14.434226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5660532
• LogD (pH = 7.4): 2.343034
• Log P: 2.4135435
• 摩尔折射率: 100.7682 cm^3
• 极化性: 36.505157 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.68
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5