5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 747626
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(c2cc(no2)C(=O)NCC2Cc3c(OC2)c(OC)ccc3)c(n(nc1)C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C20H22N4O4/c1-12-15(10-22-24(12)2)18-8-16(23-28-18)20(25)21-9-13-7-14-5-4-6-17(26-3)19(14)27-11-13/h4-6,8,10,13H,7,9,11H2,1-3H3,(H,21,25)
• InChIKey: MRUMRDLRFONHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.698437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6233065
• LogD (pH = 7.4): 1.6233912
• Log P: 1.6233943
• Molar Refractivity: 115.1051 cm^3
• Polarizability: 39.896378 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -3.18
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5