3-(3-hydroxy-3-methylbutyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide

• ChemBase ID: 583839
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c12nc(sc1CCCC2NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O2S/c1-13-21-18-16(8-5-9-17(18)25-13)22-19(23)15-7-4-6-14(12-15)10-11-20(2,3)24/h4,6-7,12,16,24H,5,8-11H2,1-3H3,(H,22,23)
• InChIKey: WYUNMKBFFIBYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5691295
• LogD (pH = 7.4): 3.571784
• Log P: 3.571818
• Molar Refractivity: 101.1965 cm^3
• Polarizability: 38.596504 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.28
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5