N,N-diethyl-2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 457843
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cc(cc2OC)c1cccs1)CC
• InChI: InChI=1S/C20H26N2O3S/c1-4-22(5-2)19(23)14-21-8-9-25-20-16(13-21)11-15(12-17(20)24-3)18-7-6-10-26-18/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3
• InChIKey: QQEXNGQLYYQIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N,N-diethyl-2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N,N-diethyl-2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 2.6841571
• Molar Refractivity: 104.7816 cm^3
• Polarizability: 41.697388 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8535981
• LogD (pH = 7.4): 2.6536527

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -4.75
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0