3-(3-hydroxy-3-methylbutyl)-N-[(2S)-1-hydroxybutan-2-yl]benzamide

• ChemBase ID: 521615
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C(=O)(N[C@H](CO)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC[C@H](NC(=O)c1cccc(c1)CCC(O)(C)C)CO
• InChI: InChI=1S/C16H25NO3/c1-4-14(11-18)17-15(19)13-7-5-6-12(10-13)8-9-16(2,3)20/h5-7,10,14,18,20H,4,8-9,11H2,1-3H3,(H,17,19)/t14-/m0/s1
• InChIKey: AGILEZBXLXSJNW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(2S)-1-hydroxybutan-2-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(2S)-1-hydroxybutan-2-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(hydroxymethyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705291
• 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: 30.89451 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