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

• ChemBase ID: 676279
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CCN1CCCC1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)CCN1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-14-5-6-15-12-16(18(22)19-17(15)11-14)13-20(2)9-10-21-7-3-4-8-21/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,19,22)
• InChIKey: RAOSWAVGYXXSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.206777
• LogD (pH = 7.4): 0.14166172
• Log P: 2.3585315
• Molar Refractivity: 93.7391 cm^3
• Polarizability: 34.986824 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.82
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5