1-(5-acetylthiophene-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 691062
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C(=O)CCN(C(=O)c2sc(cc2)C(=O)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H24N2O3S/c1-3-17-14-22(21(26)19-10-9-18(27-19)15(2)24)12-11-20(25)23(17)13-16-7-5-4-6-8-16/h4-10,17H,3,11-14H2,1-2H3
• InChIKey: DHPJBYNGUHLBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetylthiophene-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(5-acetylthiophene-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-[(5-acetyl-2-thienyl)carbonyl]-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686408
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7216575
• LogD (pH = 7.4): 2.7216578
• Log P: 2.7216578
• Molar Refractivity: 105.9926 cm^3
• Polarizability: 40.401646 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -4.06
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5