4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 740492
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C20H18ClN3O2/c21-14-7-8-16-15(11-14)18(13-5-2-1-3-6-13)19(23-16)20(26)24-10-4-9-22-17(25)12-24/h1-3,5-8,11,23H,4,9-10,12H2,(H,22,25)
• InChIKey: KYWBDKUYLOUTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-1,4-diazepan-2-one
• Synonyms: 4-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.251491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3244228
• LogD (pH = 7.4): 2.3244176
• Log P: 2.3244228
• Molar Refractivity: 101.5347 cm^3
• Polarizability: 40.87698 Å^3
• Polar Surface Area: 65.2 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: 0.5
• LOG S: -2.31
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2