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

• ChemBase ID: 687518
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(N[C@@H]1[C@H](COC1)OCC)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-4-23-16-12-22-11-15(16)19-17(20)14-7-5-13(6-8-14)9-10-18(2,3)21/h5-8,15-16,21H,4,9-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
• InChIKey: RVZFLQWJPODVKC-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9214599
• LogD (pH = 7.4): 1.9214602
• Log P: 1.9214602
• Molar Refractivity: 89.469 cm^3
• Polarizability: 34.62481 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.55
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7