10-methoxy-5-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 498891
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C24H29N3O5/c1-28-19-8-5-7-16-14-27(9-6-10-32-23(16)19)15-18-13-25-26-22(18)17-11-20(29-2)24(31-4)21(12-17)30-3/h5,7-8,11-13H,6,9-10,14-15H2,1-4H3,(H,25,26)
• InChIKey: AHJCXWKDRXAQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443685
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.78067
• LogD (pH = 7.4): 2.515808
• Log P: 3.076454
• Molar Refractivity: 122.8773 cm^3
• Polarizability: 48.42611 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.14
• LOG S: -2.83
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 3