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

• ChemBase ID: 706987
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)Cl)CCC1CCCCO1
• InChI: InChI=1S/C18H23ClN2O2/c1-21(8-7-16-4-2-3-9-23-16)12-14-10-13-5-6-15(19)11-17(13)20-18(14)22/h5-6,10-11,16H,2-4,7-9,12H2,1H3,(H,20,22)
• InChIKey: KBAKLLBSCIYWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-chloro-3-({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Log P: 2.9478302
• Molar Refractivity: 95.6637 cm^3
• Polarizability: 36.079056 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.278372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17281692
• LogD (pH = 7.4): 1.4826809

供应商提供(Chembridge)

• Log P: 3.43
• LOG S: -4.57
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1