N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 654875
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H22N2O4/c1-22-18-9-5-4-8-16(18)17(13-20(22)25)21(26)23(11-12-24)14-15-7-3-6-10-19(15)27-2/h3-10,13,24H,11-12,14H2,1-2H3
• InChIKey: RSOYPNCDDSXMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxoquinoline-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4694046
• LogD (pH = 7.4): 1.4694049
• Log P: 1.4694049
• Molar Refractivity: 103.378 cm^3
• Polarizability: 39.2909 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6