1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 362349
• Molecular Formular: C16H20N2OS2
• Molecular Mass: 320.4728
• Monoisotopic Mass: 320.10170527
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Cc1ccsc1
• InChI: InChI=1S/C16H20N2OS2/c19-16(11-14-4-10-20-13-14)18-6-2-5-17(7-8-18)12-15-3-1-9-21-15/h1,3-4,9-10,13H,2,5-8,11-12H2
• InChIKey: CRJBVYMVUUNCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 1-(3-thienylacetyl)-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13452822
• LogD (pH = 7.4): 1.8955554
• Log P: 2.5762794
• Molar Refractivity: 88.505 cm^3
• Polarizability: 33.964848 Å^3
• Polar Surface Area: 23.55 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: 2.56
• LOG S: -3.72
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4