7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 365193
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: c12cc(C(c3ccccc3)OCC)ccc2OCCN(C1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(c1ccccc1)OCC
• InChI: InChI=1S/C25H29NO4/c1-3-28-25(19-7-5-4-6-8-19)20-9-12-24-21(15-20)16-26(13-14-29-24)17-22-10-11-23(30-22)18-27-2/h4-12,15,25H,3,13-14,16-18H2,1-2H3
• InChIKey: BTRCVLUDEDWUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.86129
• LogD (pH = 7.4): 4.0848503
• Log P: 4.182769
• Molar Refractivity: 118.1415 cm^3
• Polarizability: 45.79102 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.34
• LOG S: -4.37
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 5