4-ethyl-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 450759
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: C1(=O)N(CCN(Cc2sc(cc2)C)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C13H20N2OS/c1-3-15-9-8-14(7-6-13(15)16)10-12-5-4-11(2)17-12/h4-5H,3,6-10H2,1-2H3
• InChIKey: YJMGVRHCWAHTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-ethyl-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-ethyl-1-[(5-methyl-2-thienyl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0358678
• LogD (pH = 7.4): 0.6585283
• Log P: 2.0140734
• Molar Refractivity: 71.7261 cm^3
• Polarizability: 27.478027 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: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -0.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2