[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 480050
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c1(ncc(s1)CN(Cc1onc(c1)CC)C)N1CCCC1
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C15H22N4OS/c1-3-12-8-13(20-17-12)10-18(2)11-14-9-16-15(21-14)19-6-4-5-7-19/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: VLYWXDAUMFOGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3491558
• LogD (pH = 7.4): 2.6300066
• Log P: 2.744892
• Molar Refractivity: 86.1866 cm^3
• Polarizability: 32.119884 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -1.47
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6