4-(3-hydroxy-3-methylbutyl)-N-(2-methoxy-2-methylpropyl)benzamide

• ChemBase ID: 743415
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: C(=O)(NCC(OC)(C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COC(CNC(=O)c1ccc(cc1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C17H27NO3/c1-16(2,20)11-10-13-6-8-14(9-7-13)15(19)18-12-17(3,4)21-5/h6-9,20H,10-12H2,1-5H3,(H,18,19)
• InChIKey: IQCSGULRVKFJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-(2-methoxy-2-methylpropyl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-(2-methoxy-2-methylpropyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-(2-methoxy-2-methylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.958311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.36077
• LogD (pH = 7.4): 2.3607702
• Log P: 2.3607702
• Molar Refractivity: 85.3625 cm^3
• Polarizability: 32.807266 Å^3
• Polar Surface Area: 58.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -2.98
• Polar Surface Area: 58.56 Å^2