4-(furan-3-carbonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 855332
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H20N2O4/c1-28-22-12-18(19-10-16-4-2-3-5-21(16)25-13-19)11-20-14-26(7-9-30-23(20)22)24(27)17-6-8-29-15-17/h2-6,8,10-13,15H,7,9,14H2,1H3
• InChIKey: GVBGEQXZAVITOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-carbonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-3-carbonyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-furoyl)-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.439675
• LogD (pH = 7.4): 3.4537861
• Log P: 3.4539695
• Molar Refractivity: 112.0707 cm^3
• Polarizability: 45.180832 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -4.4
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2