N-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase ID: 467282
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: C1(c2c(NC(=O)C1)cc(NC(=O)CC)c(c2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-3-19(24)22-15-8-16-13(4-10(15)2)11(6-20(25)23-16)12-5-17-18(7-14(12)21)27-9-26-17/h4-5,7-8,11H,3,6,9H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: IODRWVZVOZIZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC Traditional name: N-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]propanamide
• Synonyms: N-[4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.622662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6163876
• LogD (pH = 7.4): 3.6163874
• Log P: 3.6163876
• Molar Refractivity: 103.9323 cm^3
• Polarizability: 38.774574 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.24
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3