(furan-2-ylmethyl)[3-(methylsulfanyl)propyl][2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 525240
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: N1(CCN(Cc2occc2)CCCSC)CCOCC1
• Canonical SMILES: CSCCCN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C15H26N2O2S/c1-20-13-3-5-17(14-15-4-2-10-19-15)7-6-16-8-11-18-12-9-16/h2,4,10H,3,5-9,11-14H2,1H3
• InChIKey: NVYJTUPXCQCVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[3-(methylsulfanyl)propyl][2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: (furan-2-ylmethyl)[3-(methylsulfanyl)propyl][2-(morpholin-4-yl)ethyl]amine
• 别名: (2-furylmethyl)[3-(methylthio)propyl](2-morpholin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1778997
• LogD (pH = 7.4): 0.5563664
• Log P: 1.7832696
• 摩尔折射率: 85.9225 cm^3
• 极化性: 33.5219 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.77
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 9