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

• ChemBase ID: 517895
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(CCN1CCCC1)CC
• Canonical SMILES: CCN(Cc1cc2ccccc2[nH]c1=O)CCN1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-2-20(11-12-21-9-5-6-10-21)14-16-13-15-7-3-4-8-17(15)19-18(16)22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,19,22)
• InChIKey: OCYWPJIJNCVDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4587035
• LogD (pH = 7.4): -0.020480957
• Log P: 2.2019181
• Molar Refractivity: 93.4465 cm^3
• Polarizability: 35.066162 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.88
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6