4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxybutyl)benzamide

• ChemBase ID: 786891
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C(=O)(NCC(O)CC)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CCC(CNC(=O)c1ccc(cc1)CCC(O)(C)C)O
• InChI: InChI=1S/C16H25NO3/c1-4-14(18)11-17-15(19)13-7-5-12(6-8-13)9-10-16(2,3)20/h5-8,14,18,20H,4,9-11H2,1-3H3,(H,17,19)
• InChIKey: CTUHKWNBEOPLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621492
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9595891
• LogD (pH = 7.4): 1.9595894
• Log P: 1.9595894
• Molar Refractivity: 80.4971 cm^3
• Polarizability: 30.8945 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.61
• LOG S: -2.61
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7