4-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 612613
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H26N2O4/c1-16-22(28-2)7-6-18(23(16)29-3)14-26-9-10-30-24-20(15-26)11-19(12-21(24)27)17-5-4-8-25-13-17/h4-8,11-13,27H,9-10,14-15H2,1-3H3
• InChIKey: RTSQMWMSBHERBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2,4-dimethoxy-3-methylbenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603385
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.411201
• LogD (pH = 7.4): 3.5586424
• Log P: 3.633986
• Molar Refractivity: 116.6353 cm^3
• Polarizability: 46.220116 Å^3
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -3.47
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 3