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

• ChemBase ID: 706974
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: n1c(csc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1cscn1
• InChI: InChI=1S/C17H22N2O2S/c1-17(2,21)9-7-13-3-5-14(6-4-13)16(20)18-10-8-15-11-22-12-19-15/h3-6,11-12,21H,7-10H2,1-2H3,(H,18,20)
• InChIKey: MYICQIBDKHYUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.979394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4120553
• LogD (pH = 7.4): 2.4123409
• Log P: 2.4123445
• Molar Refractivity: 89.2602 cm^3
• Polarizability: 33.966072 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.76