2-(dimethylamino)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 438425
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-4-5-16(24-12)13-8-14-10-20(17(22)11-19(2)3)6-7-23-18(14)15(21)9-13/h4-5,8-9,21H,6-7,10-11H2,1-3H3
• InChIKey: FBCFCHQDQHGMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-(N,N-dimethylglycyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48078632
• LogD (pH = 7.4): 2.114282
• Log P: 2.470508
• Molar Refractivity: 95.8584 cm^3
• Polarizability: 37.85961 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3