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

• ChemBase ID: 452866
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: n1c(c(sc1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1nc(c(s1)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-12-16(23-13(2)20-12)11-19-17(21)15-7-5-6-14(10-15)8-9-18(3,4)22/h5-7,10,22H,8-9,11H2,1-4H3,(H,19,21)
• InChIKey: RDJBVSHAGPFYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4791205
• LogD (pH = 7.4): 2.4807138
• Log P: 2.480734
• Molar Refractivity: 93.8993 cm^3
• Polarizability: 35.641644 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.89
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6