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

• ChemBase ID: 709515
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H29N3O4/c1-16-19(13-26(2)25-16)15-27-9-10-31-23-18(14-27)11-17(12-22(23)29-4)20-7-6-8-21(28-3)24(20)30-5/h6-8,11-13H,9-10,14-15H2,1-5H3
• InChIKey: AISXLSDNJKZLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.533246
• LogD (pH = 7.4): 2.8976464
• Log P: 3.0433612
• Molar Refractivity: 131.7282 cm^3
• Polarizability: 47.58869 Å^3
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -3.79
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 3