3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 441159
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCC(=O)NCC1C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H21N3O2S/c1-11-9-18-16(21)5-6-20(11)10-13-7-12-3-4-14(23-2)8-15(12)19-17(13)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: KVFDNBRRCZXUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.192359
• LogD (pH = 7.4): 0.5816286
• Log P: 1.4256649
• Molar Refractivity: 95.8494 cm^3
• Polarizability: 35.931705 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.52
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3