[(1-ethyl-1H-imidazol-2-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 647673
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(ccn1)CC)CN(Cc1nc2c(OC)cccc2cc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C18H22N4O/c1-4-22-11-10-19-17(22)13-21(2)12-15-9-8-14-6-5-7-16(23-3)18(14)20-15/h5-11H,4,12-13H2,1-3H3
• InChIKey: UFDQWSSYVMXFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-[(8-methoxyquinolin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5438582
• LogD (pH = 7.4): 2.23015
• Log P: 2.2557514
• 摩尔折射率: 91.0027 cm^3
• 极化性: 36.553905 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.24
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6