2-(3-acetyl-1H-indol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide

• ChemBase ID: 842919
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCC1(CO)CCC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCC1(CO)CCC1
• InChI: InChI=1S/C20H26N2O3/c1-3-17(19(25)21-12-20(13-23)9-6-10-20)22-11-16(14(2)24)15-7-4-5-8-18(15)22/h4-5,7-8,11,17,23H,3,6,9-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: MSABYKMHOICGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide
• Synonyms: 2-(3-acetyl-1H-indol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1617105
• LogD (pH = 7.4): 2.1617105
• Log P: 2.1617105
• Molar Refractivity: 96.9812 cm^3
• Polarizability: 38.78775 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -4.18
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7