2-(5-acetylthiophen-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 477499
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: c1(scc(c1)CC(=O)N1CCN(c2c(C)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-15-6-3-4-7-18(15)21-8-5-9-22(11-10-21)20(24)13-17-12-19(16(2)23)25-14-17/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3
• InChIKey: HHNXBEIPASUXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(4-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9066248
• LogD (pH = 7.4): 3.0317008
• Log P: 3.0335534
• Molar Refractivity: 102.7291 cm^3
• Polarizability: 38.59893 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -4.01
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4