{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 738325
• 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(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H22N4O/c1-21(14-18-20-8-9-22(18)10-11-23-2)13-15-5-6-17-16(12-15)4-3-7-19-17/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: JUXOJUOBZLEIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-(quinolin-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6058758
• LogD (pH = 7.4): 1.8117071
• Log P: 1.9281673
• 摩尔折射率: 91.3566 cm^3
• 极化性: 36.564293 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