7-chloro-3-{[(2-hydroxyethyl)(propyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 826370
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(CCO)CCC
• Canonical SMILES: CCCN(Cc1cc2ccc(cc2[nH]c1=O)Cl)CCO
• InChI: InChI=1S/C15H19ClN2O2/c1-2-5-18(6-7-19)10-12-8-11-3-4-13(16)9-14(11)17-15(12)20/h3-4,8-9,19H,2,5-7,10H2,1H3,(H,17,20)
• InChIKey: KKSOYKBADYZSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-{[(2-hydroxyethyl)(propyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-{[(2-hydroxyethyl)(propyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 7-chloro-3-{[(2-hydroxyethyl)(propyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8904814
• LogD (pH = 7.4): 0.7750369
• Log P: 2.2139413
• Molar Refractivity: 83.5075 cm^3
• Polarizability: 31.214767 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.12
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6