N'-[2-(propan-2-yl)phenyl]-N-[1-(1,3-thiazol-2-yl)propyl]butanediamide

• ChemBase ID: 751625
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nccs1)C(NC(=O)CCC(=O)Nc1c(C(C)C)cccc1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-4-15(19-20-11-12-25-19)21-17(23)9-10-18(24)22-16-8-6-5-7-14(16)13(2)3/h5-8,11-13,15H,4,9-10H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: BBEKYIGQFDVSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(propan-2-yl)phenyl]-N-[1-(1,3-thiazol-2-yl)propyl]butanediamide
• IUPAC Traditional name: N'-(2-isopropylphenyl)-N-[1-(1,3-thiazol-2-yl)propyl]succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-[1-(1,3-thiazol-2-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2451136
• LogD (pH = 7.4): 3.2452774
• Log P: 3.2452805
• Molar Refractivity: 100.8899 cm^3
• Polarizability: 38.44725 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.62
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8