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

• ChemBase ID: 366340
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N1(Cc2c(cc(cc2)OC)OC)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: COc1cc(OC)ccc1CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO3/c1-14-11-20(12-15-6-4-5-7-18(15)23-14)13-16-8-9-17(21-2)10-19(16)22-3/h4-10,14H,11-13H2,1-3H3
• InChIKey: QUWKHLRCBVPIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6533514
• LogD (pH = 7.4): 3.1754186
• Log P: 3.411152
• Molar Refractivity: 91.0527 cm^3
• Polarizability: 35.636715 Å^3
• Polar Surface Area: 30.93 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: 4.26
• LOG S: -2.17
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2