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

• ChemBase ID: 770201
• Molecular Formular: C21H21NO3S
• Molecular Mass: 367.46134
• Monoisotopic Mass: 367.12421454
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C21H21NO3S/c1-24-19-6-3-2-5-15(19)13-22-8-9-25-21-17(14-22)11-16(12-18(21)23)20-7-4-10-26-20/h2-7,10-12,23H,8-9,13-14H2,1H3
• InChIKey: JIKASSCYDPYCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.56
• LOG S: -4.25
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 3.098128
• LogD (pH = 7.4): 4.198996
• Log P: 4.2730565
• Molar Refractivity: 104.1777 cm^3
• Polarizability: 41.48736 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.517934
• H Acceptors: 4
• H Donor: 1