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

• ChemBase ID: 865771
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cocc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cocc1)c1cccc(c1OC)OC
• InChI: InChI=1S/C23H25NO5/c1-25-20-6-4-5-19(23(20)27-3)17-11-18-14-24(13-16-7-9-28-15-16)8-10-29-22(18)21(12-17)26-2/h4-7,9,11-12,15H,8,10,13-14H2,1-3H3
• InChIKey: KTZUQDYISUKHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-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): 2.2000272
• LogD (pH = 7.4): 3.5023386
• Log P: 3.6243765
• Molar Refractivity: 110.7467 cm^3
• Polarizability: 44.12074 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: 3.61
• LOG S: -2.85
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 3