N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 640603
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H22N2O4/c1-23-14-7-6-13-8-12(11-24-17(13)9-14)10-20-19(22)18-15-4-2-3-5-16(15)25-21-18/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,20,22)
• InChIKey: IBQRCRKRQDAXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.500818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6450942
• LogD (pH = 7.4): 2.6450913
• Log P: 2.6450942
• Molar Refractivity: 93.552 cm^3
• Polarizability: 35.09983 Å^3
• Polar Surface Area: 73.59 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: 2.55
• LOG S: -3.87
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4