N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase ID: 498090
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-19(2,23)9-8-14-4-3-5-15(12-14)18(22)21(16-6-7-16)13-17-20-10-11-24-17/h3-5,10-12,16,23H,6-9,13H2,1-2H3
• InChIKey: FORWZMXXLYLFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• Synonyms: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8560734
• LogD (pH = 7.4): 2.8562646
• Log P: 2.856267
• Molar Refractivity: 96.5179 cm^3
• Polarizability: 36.920437 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.57
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7