2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N-(propan-2-yl)acetamide

• ChemBase ID: 406345
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(NCC(=O)NC(C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)19-15(20)11-18-16(21)14-7-5-13(6-8-14)9-10-17(3,4)22/h5-8,12,22H,9-11H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: FNQMIOCTJSUSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N-isopropylacetamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-(isopropylamino)-2-oxoethyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771304
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3786936
• LogD (pH = 7.4): 1.3786937
• Log P: 1.3786937
• Molar Refractivity: 87.2329 cm^3
• Polarizability: 33.330345 Å^3
• Polar Surface Area: 78.43 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: 1.28
• LOG S: -2.53
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7