2-chloro-N-[2-({2-oxo-1-oxaspiro[4.4]nonan-4-yl}formamido)ethyl]benzamide

• ChemBase ID: 704061
• Molecular Formular: C18H21ClN2O4
• Molecular Mass: 364.82334
• Monoisotopic Mass: 364.11898484
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O4/c19-14-6-2-1-5-12(14)16(23)20-9-10-21-17(24)13-11-15(22)25-18(13)7-3-4-8-18/h1-2,5-6,13H,3-4,7-11H2,(H,20,23)(H,21,24)
• InChIKey: ANRYOXJNNCYGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({2-oxo-1-oxaspiro[4.4]nonan-4-yl}formamido)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-({2-oxo-1-oxaspiro[4.4]nonan-4-yl}formamido)ethyl]benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7034891
• LogD (pH = 7.4): 1.703489
• Log P: 1.7034892
• Molar Refractivity: 92.2846 cm^3
• Polarizability: 35.906433 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.24
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5