{[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 428080
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCCCN1CCOCC1)OCC=C
• Canonical SMILES: C=CCOc1nc2ccc(cc2cc1CNCCCN1CCOCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-11-26-21-19(15-18-14-17(2)5-6-20(18)23-21)16-22-7-4-8-24-9-12-25-13-10-24/h3,5-6,14-15,22H,1,4,7-13,16H2,2H3
• InChIKey: HFYBXAGZJKYJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[2-(allyloxy)-6-methyl-3-quinolinyl]methyl}-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5097902
• LogD (pH = 7.4): 1.5409021
• Log P: 3.2308106
• 摩尔折射率: 106.1669 cm^3
• 极化性: 42.455853 Å^3
• 极化表面积: 46.62 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: 3.68
• LOG S: -2.98
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 9