N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase ID: 683947
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C1(=O)Nc2c(C1CC(=O)N(CCN1CCCCCC1)CC)cc(cc2)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)Nc2c1cc(C)cc2)CCN1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-3-24(13-12-23-10-6-4-5-7-11-23)20(25)15-18-17-14-16(2)8-9-19(17)22-21(18)26/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: FUQUNZCTCRTNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.871749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6567153
• LogD (pH = 7.4): 0.91779083
• Log P: 2.5635815
• Molar Refractivity: 106.5933 cm^3
• Polarizability: 40.343834 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -5.05
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6