methyl[3-(5-methylfuran-2-yl)butyl][2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 488227
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c1(oc(cc1)C)C(CCN(CCc1ccncc1)C)C
• Canonical SMILES: CN(CCC(c1ccc(o1)C)C)CCc1ccncc1
• InChI: InChI=1S/C17H24N2O/c1-14(17-5-4-15(2)20-17)8-12-19(3)13-9-16-6-10-18-11-7-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3
• InChIKey: UKSKTHUUFGISAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl][2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl[3-(5-methylfuran-2-yl)butyl][2-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-(2-pyridin-4-ylethyl)butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6298943
• LogD (pH = 7.4): 0.8825044
• Log P: 2.9122076
• 摩尔折射率: 83.3336 cm^3
• 极化性: 31.927183 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.68
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7