N-cyclopropyl-3-pentanamido-N-(1,3-thiazol-5-ylmethyl)benzamide

• ChemBase ID: 861338
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: C(=O)(N(C1CC1)Cc1scnc1)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N(C1CC1)Cc1scnc1
• InChI: InChI=1S/C19H23N3O2S/c1-2-3-7-18(23)21-15-6-4-5-14(10-15)19(24)22(16-8-9-16)12-17-11-20-13-25-17/h4-6,10-11,13,16H,2-3,7-9,12H2,1H3,(H,21,23)
• InChIKey: PVSAULYKSMGKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-pentanamido-N-(1,3-thiazol-5-ylmethyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-3-pentanamido-N-(1,3-thiazol-5-ylmethyl)benzamide
• Synonyms: N-cyclopropyl-3-(pentanoylamino)-N-(1,3-thiazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0798204
• LogD (pH = 7.4): 3.0798905
• Log P: 3.0798917
• Molar Refractivity: 100.438 cm^3
• Polarizability: 37.584347 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.0
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8