4-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 326818
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C20H25NO3/c1-4-23-20-11-16(9-10-19(20)22-3)13-21-12-15(2)24-18-8-6-5-7-17(18)14-21/h5-11,15H,4,12-14H2,1-3H3
• InChIKey: WTKCXQUHBJWFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-ethoxy-4-methoxybenzyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8629948
• LogD (pH = 7.4): 3.4617043
• Log P: 3.7679598
• Molar Refractivity: 95.8013 cm^3
• Polarizability: 37.48189 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -2.96
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2