7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 483196
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC)CCOc1ccccc1
• Canonical SMILES: CCNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C20H21ClN2O2/c1-2-22-14-16-12-15-8-9-17(21)13-19(15)23(20(16)24)10-11-25-18-6-4-3-5-7-18/h3-9,12-13,22H,2,10-11,14H2,1H3
• InChIKey: ITCIKWUQRVHQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)quinolin-2-one
• Synonyms: 7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45857972
• LogD (pH = 7.4): 1.9142085
• Log P: 3.5065885
• Molar Refractivity: 101.0646 cm^3
• Polarizability: 39.017094 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.01
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5