9-hydroxy-7-(5-methylthiophen-2-yl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 720226
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)Nc1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-14-7-8-19(27-14)15-11-16-13-23(9-10-26-20(16)18(24)12-15)21(25)22-17-5-3-2-4-6-17/h2-8,11-12,24H,9-10,13H2,1H3,(H,22,25)
• InChIKey: RCEQSXVZTZZYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-7-(5-methylthiophen-2-yl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: 9-hydroxy-7-(5-methylthiophen-2-yl)-N-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: 9-hydroxy-7-(5-methyl-2-thienyl)-N-phenyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4866676
• LogD (pH = 7.4): 4.4834566
• Log P: 4.4867086
• Molar Refractivity: 107.5612 cm^3
• Polarizability: 41.52655 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.39
• LOG S: -4.87
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2