methyl 4-(4-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 503182
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H26N2O3/c1-4-14-24(19-8-6-5-7-9-19)15-20-16(2)27-21(23-20)17-10-12-18(13-11-17)22(25)26-3/h1,10-13,19H,5-9,14-15H2,2-3H3
• InChIKey: BBWMLWZPJDCVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(4-{[cyclohexyl(2-propyn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9380714
• LogD (pH = 7.4): 3.6635518
• Log P: 4.193168
• Molar Refractivity: 115.6589 cm^3
• Polarizability: 40.882008 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -4.55
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7