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

• ChemBase ID: 348579
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)Cc1cscc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)Cc2cscc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O2S/c1-2-3-7-19-15-23(14-18-6-4-5-8-20(18)25-19)11-10-22-21(24)13-17-9-12-26-16-17/h4-6,8-9,12,16,19H,2-3,7,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: OAARGXXFQWJKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0788875
• LogD (pH = 7.4): 3.7077372
• Log P: 4.050326
• Molar Refractivity: 106.461 cm^3
• Polarizability: 41.504307 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -4.25
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6