2-cyclohexyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 599012
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: n1c(oc2c1ccc(C(=O)N(CC#C)CC=C)c2)C1CCCCC1
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)CC#C
• InChI: InChI=1S/C20H22N2O2/c1-3-12-22(13-4-2)20(23)16-10-11-17-18(14-16)24-19(21-17)15-8-6-5-7-9-15/h1,4,10-11,14-15H,2,5-9,12-13H2
• InChIKey: GHRDIJDCHNCZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-allyl-2-cyclohexyl-N-2-propyn-1-yl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8137546
• LogD (pH = 7.4): 3.8137577
• Log P: 3.8137577
• Molar Refractivity: 93.9807 cm^3
• Polarizability: 36.617355 Å^3
• Polar Surface Area: 46.34 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: 3.94
• LOG S: -5.09
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6