4-benzyl-3-ethyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 766056
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C19H24N4O2S/c1-3-15-12-22(18(25)16-13-26-19(20-2)21-16)10-9-17(24)23(15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,21)
• InChIKey: BYKXWKMQIUXOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.81
• LOG S: -2.61
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.3203528
• LogD (pH = 7.4): 2.3203604
• Log P: 2.3203607
• Molar Refractivity: 103.4193 cm^3
• Polarizability: 38.753952 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.207989
• H Acceptors: 4
• H Donor: 1