[3-(1H-imidazol-1-yl)propyl]({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl})amine

• ChemBase编号: 364578
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCCCn1cncc1)OCC=C
• Canonical SMILES: C=CCOc1nc2ccc(cc2cc1CNCCCn1cncc1)C
• InChI: InChI=1S/C20H24N4O/c1-3-11-25-20-18(13-17-12-16(2)5-6-19(17)23-20)14-21-7-4-9-24-10-8-22-15-24/h3,5-6,8,10,12-13,15,21H,1,4,7,9,11,14H2,2H3
• InChIKey: SFONVOOJUPLJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl})amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl})amine
• 别名: N-{[2-(allyloxy)-6-methyl-3-quinolinyl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24031438
• LogD (pH = 7.4): 1.6841903
• Log P: 3.3375933
• 摩尔折射率: 101.0138 cm^3
• 极化性: 39.928772 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.7
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9