3-[(2-hydroxyethyl)[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 718945
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: S1(=O)(=O)CC(N(Cc2c(=O)[nH]c3c(c2)cc(cc3)OC)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C17H22N2O5S/c1-24-15-2-3-16-12(9-15)8-13(17(21)18-16)10-19(5-6-20)14-4-7-25(22,23)11-14/h2-3,8-9,14,20H,4-7,10-11H2,1H3,(H,18,21)
• InChIKey: BHZWWNMNEDQOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-hydroxyethyl)[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{[(1,1-dioxidotetrahydro-3-thienyl)(2-hydroxyethyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.522466
• LogD (pH = 7.4): -0.68128085
• Log P: -0.6470215
• Molar Refractivity: 96.4443 cm^3
• Polarizability: 37.201805 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -3.26
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 6