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

• ChemBase ID: 529707
• Molecular Formular: C24H26N2O2S
• Molecular Mass: 406.54044
• Monoisotopic Mass: 406.17149908
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)CCc1sccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1cccs1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N2O2S/c27-24(13-12-21-10-6-16-29-21)25-14-15-26-17-20-9-4-5-11-22(20)28-23(18-26)19-7-2-1-3-8-19/h1-11,16,23H,12-15,17-18H2,(H,25,27)
• InChIKey: DYDGZGNHYMHJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5286791
• LogD (pH = 7.4): 4.1912556
• Log P: 4.583339
• Molar Refractivity: 117.1381 cm^3
• Polarizability: 45.576187 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.6
• LOG S: -5.29
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7