methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase ID: 425214
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: n1c(cc(o1)CN(Cc1cscc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C16H16N2OS/c1-18(10-13-7-8-20-12-13)11-15-9-16(17-19-15)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3
• InChIKey: HPHXYHSDQZWLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC Traditional name: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](thiophen-3-ylmethyl)amine
• Synonyms: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6215276
• LogD (pH = 7.4): 3.3059812
• Log P: 3.7371798
• Molar Refractivity: 82.4028 cm^3
• Polarizability: 32.567173 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -2.82
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5