1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 335975
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cc1cccs1
• InChI: InChI=1S/C18H22N2OS/c1-15-6-2-3-8-17(15)19-9-5-10-20(12-11-19)18(21)14-16-7-4-13-22-16/h2-4,6-8,13H,5,9-12,14H2,1H3
• InChIKey: LVGVNBUEGHEMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 1-(2-methylphenyl)-4-(2-thienylacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3489773
• LogD (pH = 7.4): 3.4740534
• Log P: 3.475906
• Molar Refractivity: 92.3263 cm^3
• Polarizability: 34.845367 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.23
• LOG S: -4.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3