3-({2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)quinoline

• ChemBase编号: 716173
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(Cc2cc3c(nc2)cccc3)ccn1)C(CN1CCOCC1)(C)C
• Canonical SMILES: CC(c1nccn1Cc1cnc2c(c1)cccc2)(CN1CCOCC1)C
• InChI: InChI=1S/C21H26N4O/c1-21(2,16-24-9-11-26-12-10-24)20-22-7-8-25(20)15-17-13-18-5-3-4-6-19(18)23-14-17/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: YMUWEXCJELBAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)quinoline
• IUPAC传统名: 3-({2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]imidazol-1-yl}methyl)quinoline
• 别名: 3-{[2-(1,1-dimethyl-2-morpholin-4-ylethyl)-1H-imidazol-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3508624
• LogD (pH = 7.4): 2.8999166
• Log P: 3.0926557
• 摩尔折射率: 103.1625 cm^3
• 极化性: 41.28702 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 1.97
• LOG S: -2.43
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5