7-chloro-3-({[1-(furan-2-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 447499
• Molecular Formular: C24H23ClN2O3
• Molecular Mass: 422.90402
• Monoisotopic Mass: 422.13972029
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CNC(c1occc1)C
• Canonical SMILES: Clc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNC(c1ccco1)C
• InChI: InChI=1S/C24H23ClN2O3/c1-17(23-8-5-12-30-23)26-16-19-14-18-9-10-20(25)15-22(18)27(24(19)28)11-13-29-21-6-3-2-4-7-21/h2-10,12,14-15,17,26H,11,13,16H2,1H3
• InChIKey: AMUAWRHLPFWEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-({[1-(furan-2-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-({[1-(furan-2-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)quinolin-2-one
• Synonyms: 7-chloro-3-({[1-(2-furyl)ethyl]amino}methyl)-1-(2-phenoxyethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6114962
• LogD (pH = 7.4): 4.120647
• Log P: 4.351075
• Molar Refractivity: 117.7383 cm^3
• Polarizability: 45.47374 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -5.14
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 8