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

• ChemBase ID: 838272
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C23H25NO4S/c1-15-20(26-2)7-6-16(22(15)27-3)13-24-8-9-28-23-18(14-24)11-17(12-19(23)25)21-5-4-10-29-21/h4-7,10-12,25H,8-9,13-14H2,1-3H3
• InChIKey: LOSYGNQDLPSKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5715964
• LogD (pH = 7.4): 4.5717463
• Log P: 4.6288066
• Molar Refractivity: 115.6821 cm^3
• Polarizability: 45.762085 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.15
• LOG S: -4.26
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3