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

• ChemBase ID: 746807
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C(c1nccs1)C
• InChI: InChI=1S/C18H24N2O2S/c1-13(16-19-10-11-23-16)20(4)17(21)15-7-5-6-14(12-15)8-9-18(2,3)22/h5-7,10-13,22H,8-9H2,1-4H3
• InChIKey: OGJACYHOSIQAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9592993
• LogD (pH = 7.4): 2.9594646
• Log P: 2.9594667
• Molar Refractivity: 93.8006 cm^3
• Polarizability: 35.805927 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.47
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6