N-methyl-N-(1-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 594920
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12(22)20(2)15-6-7-21(11-15)10-14-8-13-4-5-16(24-3)9-17(13)19-18(14)23/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,19,23)
• InChIKey: DMEWIEMJPXPFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-methyl-N-(1-{[7-(methylsulfanyl)-2-oxo-1H-quinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide
• Synonyms: N-methyl-N-(1-{[7-(methylthio)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2489654
• LogD (pH = 7.4): 0.5178011
• Log P: 1.2426261
• Molar Refractivity: 100.7536 cm^3
• Polarizability: 37.77246 Å^3
• Polar Surface Area: 52.65 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: 1.42
• LOG S: -2.93
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4