4-benzyl-3-ethyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 691339
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(sc1)NC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1csc(n1)NC
• InChI: InChI=1S/C19H26N4OS/c1-3-17-13-22(12-16-14-25-19(20-2)21-16)10-9-18(24)23(17)11-15-7-5-4-6-8-15/h4-8,14,17H,3,9-13H2,1-2H3,(H,20,21)
• InChIKey: WZAAKTWXKUIUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4755316
• LogD (pH = 7.4): 2.587326
• Log P: 2.6593866
• Molar Refractivity: 102.94 cm^3
• Polarizability: 39.24446 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6