5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 418471
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c2CN(C(=O)C3Cc4c(OC3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C19H21N3O4/c1-21(2)19(24)17-14-10-22(8-7-16(14)26-20-17)18(23)13-9-12-5-3-4-6-15(12)25-11-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: HWPIUFDWRGSIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82314265
• LogD (pH = 7.4): 0.82314265
• Log P: 0.82314265
• Molar Refractivity: 95.9852 cm^3
• Polarizability: 35.802372 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -2.83
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 2