{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 480236
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(CC#C)CC=C)C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(s1)C)CC#C
• InChI: InChI=1S/C16H18N2OS/c1-5-9-18(10-6-2)11-14-13(4)19-16(17-14)15-8-7-12(3)20-15/h1,6-8H,2,9-11H2,3-4H3
• InChIKey: ZGLLHMQSGMVHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• Synonyms: N-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.686195
• LogD (pH = 7.4): 3.5118809
• Log P: 3.5446792
• Molar Refractivity: 93.7283 cm^3
• Polarizability: 31.857298 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.97
• LOG S: -3.37
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7