N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide

• ChemBase ID: 636411
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H27NO4/c1-4-19(15-11-23-12-16(15)20)17(21)14-7-5-6-13(10-14)8-9-18(2,3)22/h5-7,10,15-16,20,22H,4,8-9,11-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: VOPSDKREGBYBPM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• IUPAC Traditional name: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• Synonyms: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5020095
• LogD (pH = 7.4): 1.5020095
• Log P: 1.5020096
• Molar Refractivity: 89.6145 cm^3
• Polarizability: 34.553284 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.9
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6