{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 739286
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c2ncccc2ccc1)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C18H22N4O/c1-21(14-17-19-9-10-22(17)11-12-23-2)13-16-6-3-5-15-7-4-8-20-18(15)16/h3-10H,11-14H2,1-2H3
• InChIKey: NOUKPGFMPKKJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5121615
• LogD (pH = 7.4): 1.7821792
• Log P: 1.9281673
• 摩尔折射率: 91.3566 cm^3
• 极化性: 36.565376 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7