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

• ChemBase ID: 341866
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)NCCc1sccc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-15-13-21(14-16-5-2-3-7-18(16)23-15)11-9-19(22)20-10-8-17-6-4-12-24-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,20,22)
• InChIKey: LQPWPKOFXXCDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2998181
• LogD (pH = 7.4): 2.0682926
• Log P: 3.0597665
• Molar Refractivity: 97.3845 cm^3
• Polarizability: 37.823414 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -4.53
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6