4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 656420
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)C/C=C/c1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C=C/c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C24H25NO3/c1-18-7-9-19(10-8-18)20-15-21-17-25(11-3-5-22-6-4-13-27-22)12-14-28-24(21)23(16-20)26-2/h3-10,13,15-16H,11-12,14,17H2,1-2H3/b5-3+
• InChIKey: HAVJPVNTFITDMM-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2E)-3-(2-furyl)-2-propen-1-yl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6019309
• LogD (pH = 7.4): 4.871698
• Log P: 4.9830575
• Molar Refractivity: 113.0576 cm^3
• Polarizability: 44.41721 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.98
• LOG S: -5.09
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4