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

• ChemBase ID: 575479
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)NCC)C1
• Canonical SMILES: CCNC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-3-18-17(21)19-6-7-22-16-13(10-19)8-12(9-14(16)20)15-5-4-11(2)23-15/h4-5,8-9,20H,3,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: BFPQOSMNGQWKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.825907
• LogD (pH = 7.4): 2.8226967
• Log P: 2.825948
• Molar Refractivity: 90.7514 cm^3
• Polarizability: 35.63061 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: 2.81
• LOG S: -4.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2