N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 435313
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)6-15-8-18(25-21-15)19(22)20-10-13-7-14-4-5-16(23-3)9-17(14)24-11-13/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: VFHYEZBBNUNYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.456413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5263898
• LogD (pH = 7.4): 2.5263572
• Log P: 2.526391
• Molar Refractivity: 94.6558 cm^3
• Polarizability: 35.89173 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -3.87
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6