4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 393165
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c(c(on1)C)CO)C(=O)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)c1noc(c1CO)C)CC(O2)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-10-13(9-21)16(20-25-10)17(22)19-14-8-18(2,3)24-15-6-5-11(23-4)7-12(14)15/h5-7,14,21H,8-9H2,1-4H3,(H,19,22)
• InChIKey: UNYRXZMQQBHIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0970335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2846535
• LogD (pH = 7.4): 1.2846458
• Log P: 1.2846535
• Molar Refractivity: 92.2313 cm^3
• Polarizability: 34.708702 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -2.52
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 4