N'-(4-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanediamide

• ChemBase ID: 821194
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(NC(=O)CNC(=O)CC(=O)Nc2ccc(cc2)C)nccs1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C15H16N4O3S/c1-10-2-4-11(5-3-10)18-13(21)8-12(20)17-9-14(22)19-15-16-6-7-23-15/h2-7H,8-9H2,1H3,(H,17,20)(H,18,21)(H,16,19,22)
• InChIKey: MSGPMTNNPXBXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanediamide
• Synonyms: N-(4-methylphenyl)-N'-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.599751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2886631
• LogD (pH = 7.4): 1.2884074
• Log P: 1.2886674
• Molar Refractivity: 88.0688 cm^3
• Polarizability: 32.374104 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -2.68
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6