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

• ChemBase ID: 349524
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: c12c(OC(CN(C1)CCNC(=O)Cc1sccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2cccs2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H26N2O3S/c1-3-16-14-22(9-8-21-20(23)12-18-5-4-10-26-18)13-15-11-17(24-2)6-7-19(15)25-16/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3,(H,21,23)
• InChIKey: LKOMYFNWYXMVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3626995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5542792
• LogD (pH = 7.4): 2.9676445
• Log P: 3.1359565
• Molar Refractivity: 103.5063 cm^3
• Polarizability: 40.345497 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -3.4
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5