7-(2,6-dimethoxyphenyl)-9-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 329120
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1nn2c(c1)nccc2)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H24N4O5/c1-31-19-6-4-7-20(32-2)23(19)16-12-17-15-28(10-11-34-24(17)21(13-16)33-3)25(30)18-14-22-26-8-5-9-29(22)27-18/h4-9,12-14H,10-11,15H2,1-3H3
• InChIKey: YQQLEYBVTXFCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9063034
• LogD (pH = 7.4): 2.906304
• Log P: 2.906304
• Molar Refractivity: 135.906 cm^3
• Polarizability: 48.799072 Å^3
• Polar Surface Area: 87.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.65
• LOG S: -3.76
• Polar Surface Area: 87.42 Å^2
• Rotatable Bonds: 2