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

• ChemBase ID: 652025
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCC(=O)N)C1
• Canonical SMILES: NC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H20N2O4S/c1-11-2-3-15(25-11)12-8-13-10-20(17(23)5-4-16(19)22)6-7-24-18(13)14(21)9-12/h2-3,8-9,21H,4-7,10H2,1H3,(H2,19,22)
• InChIKey: UUHAGPZICAWYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• Synonyms: 4-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5968887
• LogD (pH = 7.4): 1.5936792
• Log P: 1.5969298
• Molar Refractivity: 95.1449 cm^3
• Polarizability: 37.56032 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.74
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4