3-(3-hydroxy-3-methylbutyl)-N-(2-methoxybutyl)benzamide

• ChemBase ID: 609054
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: C(=O)(NCC(OC)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCC(CNC(=O)c1cccc(c1)CCC(O)(C)C)OC
• InChI: InChI=1S/C17H27NO3/c1-5-15(21-4)12-18-16(19)14-8-6-7-13(11-14)9-10-17(2,3)20/h6-8,11,15,20H,5,9-10,12H2,1-4H3,(H,18,19)
• InChIKey: PFDMDGAYHNXZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxybutyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxybutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxybutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6027157
• LogD (pH = 7.4): 2.602716
• Log P: 2.602716
• Molar Refractivity: 85.2483 cm^3
• Polarizability: 32.807304 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.14
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8