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

• ChemBase ID: 532771
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: N1(C(=O)C(=O)N)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C17H18N2O4S/c1-10-3-4-14(24-10)11-7-12-9-19(17(21)16(18)20)5-6-23-15(12)13(8-11)22-2/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,20)
• InChIKey: NFNOZKPBZHUJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8775551
• LogD (pH = 7.4): 1.8775554
• Log P: 1.8775551
• Molar Refractivity: 90.5288 cm^3
• Polarizability: 35.794193 Å^3
• Polar Surface Area: 81.86 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: 1.21
• LOG S: -2.76
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3