N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase ID: 619616
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H20N2O4S/c1-11-3-4-16(25-11)13-7-14-10-20(17(23)9-19-12(2)21)5-6-24-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3,(H,19,21)
• InChIKey: OGIWDHQPWJKOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4736853
• LogD (pH = 7.4): 1.4704741
• Log P: 1.4737264
• Molar Refractivity: 95.2329 cm^3
• Polarizability: 37.56032 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.13
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3