7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 579040
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccccc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H29N3O4/c1-32-24-10-9-20(14-25(24)33-2)21-13-22-17-31(11-12-35-28(22)26(15-21)34-3)18-23-16-29-30-27(23)19-7-5-4-6-8-19/h4-10,13-16H,11-12,17-18H2,1-3H3,(H,29,30)
• InChIKey: LLHGDCJOBDZVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8068287
• LogD (pH = 7.4): 4.453736
• Log P: 4.8213906
• Molar Refractivity: 136.6849 cm^3
• Polarizability: 55.057457 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.89
• LOG S: -4.49
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4