(7-methoxy-3,7-dimethyloctyl)[5-(morpholin-4-yl)pentyl]amine

• ChemBase编号: 378501
• 分子式: C20H42N2O2
• 平均质量: 342.55968
• 单一同位素质量: 342.32462859
• SMILES: N1(CCCCCNCCC(CCCC(OC)(C)C)C)CCOCC1
• Canonical SMILES: COC(CCCC(CCNCCCCCN1CCOCC1)C)(C)C
• InChI: InChI=1S/C20H42N2O2/c1-19(9-8-11-20(2,3)23-4)10-13-21-12-6-5-7-14-22-15-17-24-18-16-22/h19,21H,5-18H2,1-4H3
• InChIKey: MOYVRQRQBIRQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methoxy-3,7-dimethyloctyl)[5-(morpholin-4-yl)pentyl]amine
• IUPAC传统名: (7-methoxy-3,7-dimethyloctyl)[5-(morpholin-4-yl)pentyl]amine
• 别名: (7-methoxy-3,7-dimethyloctyl)[5-(4-morpholinyl)pentyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9638838
• LogD (pH = 7.4): -0.011024742
• Log P: 3.4773803
• 摩尔折射率: 103.8601 cm^3
• 极化性: 41.28859 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.6
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 14