4-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 501790
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: C1(=O)N(CCN(Cc2sccc2)CC1)CCC
• Canonical SMILES: CCCN1CCN(CCC1=O)Cc1cccs1
• InChI: InChI=1S/C13H20N2OS/c1-2-6-15-9-8-14(7-5-13(15)16)11-12-4-3-10-17-12/h3-4,10H,2,5-9,11H2,1H3
• InChIKey: GPKBQJBIVDRNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-propyl-1-(2-thienylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9647679
• LogD (pH = 7.4): 0.7903923
• Log P: 1.8907349
• Molar Refractivity: 71.1938 cm^3
• Polarizability: 27.557636 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: 2.69
• LOG S: -0.37
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2