4-(furan-2-ylmethyl)-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 601685
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(c(cc(c1)c1ccc(cc1)OC)OC)OCCN(C2)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO4/c1-24-19-7-5-16(6-8-19)17-12-18-14-23(15-20-4-3-10-26-20)9-11-27-22(18)21(13-17)25-2/h3-8,10,12-13H,9,11,14-15H2,1-2H3
• InChIKey: WHOMNFNRVGFCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-furylmethyl)-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.150234
• LogD (pH = 7.4): 3.5434704
• Log P: 3.702049
• Molar Refractivity: 104.161 cm^3
• Polarizability: 41.607002 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -3.0
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 3