7-chloro-3-(morpholin-4-ylmethyl)-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 550817
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CN1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CN1CCOCC1
• InChI: InChI=1S/C22H23ClN2O3/c23-19-7-6-17-14-18(16-24-8-11-27-12-9-24)22(26)25(21(17)15-19)10-13-28-20-4-2-1-3-5-20/h1-7,14-15H,8-13,16H2
• InChIKey: XNGXJYTUWAGZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(morpholin-4-ylmethyl)-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-(morpholin-4-ylmethyl)-1-(2-phenoxyethyl)quinolin-2-one
• Synonyms: 7-chloro-3-(4-morpholinylmethyl)-1-(2-phenoxyethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3407593
• LogD (pH = 7.4): 3.270515
• Log P: 3.3143282
• Molar Refractivity: 110.6852 cm^3
• Polarizability: 42.66719 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -2.67
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6