[3-(1H-imidazol-1-yl)propyl](oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 667922
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1cn(cc1)CCCN(Cc1cnccc1)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C17H24N4O/c1-3-16(11-18-5-1)12-21(13-17-4-10-22-14-17)8-2-7-20-9-6-19-15-20/h1,3,5-6,9,11,15,17H,2,4,7-8,10,12-14H2
• InChIKey: RAQQRTOXBSHLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl](oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl](oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)-N-(tetrahydrofuran-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2043407
• LogD (pH = 7.4): -1.3694364
• Log P: 0.68263173
• Molar Refractivity: 87.8434 cm^3
• Polarizability: 33.817753 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: 0.42
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8