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

• ChemBase ID: 663995
• Molecular Formular: C28H31NO4
• Molecular Mass: 445.55004
• Monoisotopic Mass: 445.22530848
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OCC1COCC1)OCCN(C2)C/C=C/c1occc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)C/C=C/c1ccco1
• InChI: InChI=1S/C28H31NO4/c1-21-6-2-3-9-26(21)23-16-24-18-29(11-4-7-25-8-5-13-31-25)12-15-32-28(24)27(17-23)33-20-22-10-14-30-19-22/h2-9,13,16-17,22H,10-12,14-15,18-20H2,1H3/b7-4+
• InChIKey: CMINFWPZFMGVHY-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6280243
• LogD (pH = 7.4): 4.892201
• Log P: 5.001832
• Molar Refractivity: 131.6513 cm^3
• Polarizability: 51.72474 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.5
• LOG S: -5.43
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 7