8-methoxy-2-methyl-5-(1-methyl-1H-imidazol-5-yl)quinoline

• ChemBase编号: 622346
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(c2c3c(nc(cc3)C)c(cc2)OC)n(cnc1)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncn1C
• InChI: InChI=1S/C15H15N3O/c1-10-4-5-12-11(13-8-16-9-18(13)2)6-7-14(19-3)15(12)17-10/h4-9H,1-3H3
• InChIKey: IBHWTLZBRDFGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-(1-methyl-1H-imidazol-5-yl)quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-(3-methylimidazol-4-yl)quinoline
• 别名: 8-methoxy-2-methyl-5-(1-methyl-1H-imidazol-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3023962
• LogD (pH = 7.4): 1.7453817
• Log P: 1.7770319
• 摩尔折射率: 73.8992 cm^3
• 极化性: 30.823538 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.16
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2