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

• ChemBase ID: 790911
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)Cl)CC1CCCN1C
• InChI: InChI=1S/C17H22ClN3O/c1-20(11-15-4-3-7-21(15)2)10-13-8-12-5-6-14(18)9-16(12)19-17(13)22/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,22)
• InChIKey: RRCOOHQNMHQTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1810513
• LogD (pH = 7.4): 0.2477056
• Log P: 2.5089219
• Molar Refractivity: 93.1729 cm^3
• Polarizability: 35.068626 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.08
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4