2-(3-fluorophenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)azepane-1-carboxamide

• ChemBase ID: 579620
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Cc2c(N1)ccc(c2)NC(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O2/c22-16-6-4-5-14(11-16)19-7-2-1-3-10-25(19)21(27)23-17-8-9-18-15(12-17)13-20(26)24-18/h4-6,8-9,11-12,19H,1-3,7,10,13H2,(H,23,27)(H,24,26)
• InChIKey: OZMQJXUJICBAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)azepane-1-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)azepane-1-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6454442
• LogD (pH = 7.4): 3.645443
• Log P: 3.6454442
• Molar Refractivity: 104.1602 cm^3
• Polarizability: 38.2291 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.63
• LOG S: -4.12
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2