methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][3-(5-methylfuran-2-yl)butyl]amine

• ChemBase编号: 430865
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: n1(c(ncc1)C)CCN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(CCn1ccnc1C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O/c1-13(16-6-5-14(2)20-16)7-9-18(4)11-12-19-10-8-17-15(19)3/h5-6,8,10,13H,7,9,11-12H2,1-4H3
• InChIKey: WUPFLTVCRRTQRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0012534
• LogD (pH = 7.4): 0.07210616
• Log P: 2.1467373
• 摩尔折射率: 82.5041 cm^3
• 极化性: 31.389381 Å^3
• 极化表面积: 34.2 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: 2.66
• LOG S: -2.47
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7