8-chloro-2-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 574523
• Molecular Formular: C16H20ClN3O3S
• Molecular Mass: 369.8663
• Monoisotopic Mass: 369.0913902
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Clc1cccc2c1nc(CNCCS(=O)(=O)N1CCCC1)cc2O
• InChI: InChI=1S/C16H20ClN3O3S/c17-14-5-3-4-13-15(21)10-12(19-16(13)14)11-18-6-9-24(22,23)20-7-1-2-8-20/h3-5,10,18H,1-2,6-9,11H2,(H,19,21)
• InChIKey: WJRKPIKAEXATQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.911168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.009957127
• LogD (pH = 7.4): 1.2510566
• Log P: 1.3697649
• Molar Refractivity: 93.0469 cm^3
• Polarizability: 38.44314 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -3.07
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5