4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

• ChemBase ID: 726562
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: n1c(c(sc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1scnc1C
• InChI: InChI=1S/C18H24N2O2S/c1-13-16(23-12-20-13)9-11-19-17(21)15-6-4-14(5-7-15)8-10-18(2,3)22/h4-7,12,22H,8-11H2,1-3H3,(H,19,21)
• InChIKey: CDMUOXHJRBSJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6460025
• LogD (pH = 7.4): 2.6463265
• Log P: 2.6463306
• Molar Refractivity: 94.324 cm^3
• Polarizability: 35.72246 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.25
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7