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

• ChemBase ID: 486664
• Molecular Formular: C28H28ClN3O4
• Molecular Mass: 505.99262
• Monoisotopic Mass: 505.17683407
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccc(cc1)Cl)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28ClN3O4/c1-33-24-9-6-19(13-25(24)34-2)20-12-21-16-32(10-11-36-28(21)26(14-20)35-3)17-22-15-30-31-27(22)18-4-7-23(29)8-5-18/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,30,31)
• InChIKey: PUQOYSUIHXJMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4911923
• LogD (pH = 7.4): 5.103546
• Log P: 5.4254355
• Molar Refractivity: 141.4897 cm^3
• Polarizability: 56.88414 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.65
• LOG S: -5.22
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4