3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 662103
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H24N2O3/c1-13-6-5-7-14(2)19(13)26-16-11-23(12-16)21(25)17-10-15-8-3-4-9-18(15)22-20(17)24/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3,(H,22,24)
• InChIKey: GDSRQTLIUXEXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7524467
• LogD (pH = 7.4): 2.752343
• Log P: 2.752448
• Molar Refractivity: 101.4949 cm^3
• Polarizability: 38.225662 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.78
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3