2,7-dioxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3-diazepane-4-carboxamide

• ChemBase ID: 842528
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3S/c21-13-7-6-12(19-16(23)20-13)14(22)17-8-11-9-18-15(24-11)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,17,22)(H2,19,20,21,23)
• InChIKey: MXKBSQBRHAGSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391775
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.72237325
• LogD (pH = 7.4): 0.72255546
• Log P: 0.72260207
• Molar Refractivity: 97.756 cm^3
• Polarizability: 34.22536 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.02
• LOG S: -2.58
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4