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

• ChemBase ID: 496755
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CCCOCC1
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1CCOCCC1
• InChI: InChI=1S/C20H19ClN2O2/c21-15-7-8-17-16(13-15)18(14-5-2-1-3-6-14)19(22-17)20(24)23-9-4-11-25-12-10-23/h1-3,5-8,13,22H,4,9-12H2
• InChIKey: LHOBMOYXNFCADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1,4-oxazepane-4-carbonyl)-3-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-(1,4-oxazepane-4-carbonyl)-3-phenyl-1H-indole
• Synonyms: 5-chloro-2-(1,4-oxazepan-4-ylcarbonyl)-3-phenyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3827305
• LogD (pH = 7.4): 3.3827257
• Log P: 3.3827307
• Molar Refractivity: 99.7747 cm^3
• Polarizability: 40.37526 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.56
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2