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

• ChemBase ID: 316448
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c2n(ccn2)CCN2CCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1CCN1CCCC1
• InChI: InChI=1S/C18H20N4O/c23-18-15(13-14-5-1-2-6-16(14)20-18)17-19-7-10-22(17)12-11-21-8-3-4-9-21/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,20,23)
• InChIKey: ZXAUQADZGKUFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0764189
• LogD (pH = 7.4): 0.4683015
• Log P: 2.1724231
• Molar Refractivity: 92.6201 cm^3
• Polarizability: 34.39739 Å^3
• Polar Surface Area: 50.16 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: 1.73
• LOG S: -2.93
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4