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

• ChemBase ID: 430865
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][3-(5-methylfuran-2-yl)butyl]amine
• IUPAC Traditional name: methyl[3-(5-methylfuran-2-yl)butyl][2-(2-methylimidazol-1-yl)ethyl]amine
• Synonyms: N-methyl-3-(5-methyl-2-furyl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0012534
• LogD (pH = 7.4): 0.07210616
• Log P: 2.1467373
• Molar Refractivity: 82.5041 cm^3
• Polarizability: 31.389381 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.47
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 7