N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 831008
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(c2cc(no2)C(=O)NCC2Cc3c(OC2)cccc3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-15(10-21-23(12)2)18-8-16(22-26-18)19(24)20-9-13-7-14-5-3-4-6-17(14)25-11-13/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,20,24)
• InChIKey: DSHRGWRZAIGMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.698437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7809778
• LogD (pH = 7.4): 1.7810625
• Log P: 1.7810655
• Molar Refractivity: 108.6419 cm^3
• Polarizability: 37.36401 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.12
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4