N-methyl-N-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]propyl}aniline

• ChemBase ID: 502751
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(n(ccn1)CCCN(c1ccccc1)C)C1COCC1
• Canonical SMILES: CN(c1ccccc1)CCCn1ccnc1C1COCC1
• InChI: InChI=1S/C17H23N3O/c1-19(16-6-3-2-4-7-16)10-5-11-20-12-9-18-17(20)15-8-13-21-14-15/h2-4,6-7,9,12,15H,5,8,10-11,13-14H2,1H3
• InChIKey: KTCFOBZDKZWFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]propyl}aniline
• IUPAC Traditional name: N-methyl-N-{3-[2-(oxolan-3-yl)imidazol-1-yl]propyl}aniline
• Synonyms: N-methyl-N-{3-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.199866
• LogD (pH = 7.4): 2.2116125
• Log P: 2.3035858
• Molar Refractivity: 85.7289 cm^3
• Polarizability: 32.414574 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.09
• LOG S: -3.07
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6