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

• ChemBase ID: 779089
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C19H19N3O3/c1-11-7-15(17-12(2)22-25-19(17)21-11)18(23)20-9-13-8-14-5-3-4-6-16(14)24-10-13/h3-7,13H,8-10H2,1-2H3,(H,20,23)
• InChIKey: PMZVAAREPQDSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6319734
• LogD (pH = 7.4): 1.631975
• Log P: 1.6319752
• Molar Refractivity: 93.2535 cm^3
• Polarizability: 35.554817 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.71
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3