4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 314584
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)C/C(=C/c1occc1)/C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C19H23NO3/c1-14(9-18-5-4-8-22-18)11-20-12-15(2)23-19-10-17(21-3)7-6-16(19)13-20/h4-10,15H,11-13H2,1-3H3/b14-9+
• InChIKey: BGJZPJMFUZHPLB-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7262024
• LogD (pH = 7.4): 3.2473314
• Log P: 3.4823468
• Molar Refractivity: 91.581 cm^3
• Polarizability: 35.34257 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.52
• LOG S: -2.63
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3