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

• ChemBase ID: 622845
• Molecular Formular: C21H18ClNO4
• Molecular Mass: 383.82492
• Monoisotopic Mass: 383.09243574
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H18ClNO4/c1-25-19-11-16(14-3-2-4-18(22)10-14)9-17-12-23(6-8-27-20(17)19)21(24)15-5-7-26-13-15/h2-5,7,9-11,13H,6,8,12H2,1H3
• InChIKey: JQKIEQAQZXQUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9003594
• LogD (pH = 7.4): 3.9003594
• Log P: 3.9003594
• Molar Refractivity: 102.9542 cm^3
• Polarizability: 40.41613 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.67
• LOG S: -4.51
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2