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

• ChemBase ID: 330599
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1cocc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cocc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO5/c1-25-20-5-4-17(11-21(20)26-2)18-10-19-14-24(13-16-6-8-28-15-16)7-9-29-23(19)22(12-18)27-3/h4-6,8,10-12,15H,7,9,13-14H2,1-3H3
• InChIKey: XBPMYQWLJBYEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.136332
• LogD (pH = 7.4): 3.4850602
• Log P: 3.6243765
• Molar Refractivity: 110.7467 cm^3
• Polarizability: 44.115356 Å^3
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.17
• LOG S: -2.63
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 3