3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-(quinolin-8-yl)urea

• ChemBase ID: 822641
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1c2ncccc2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1nccc2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-8-9-24-13(11-20)10-18-16(21)19-14-6-2-4-12-5-3-7-17-15(12)14/h2-7,13H,8-11H2,1H3,(H2,18,19,21)
• InChIKey: JAQHJIDYAYORCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-(quinolin-8-yl)urea
• IUPAC Traditional name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-(quinolin-8-yl)urea
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-N'-quinolin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.877952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1625774
• LogD (pH = 7.4): -0.15946807
• Log P: -0.15941434
• Molar Refractivity: 93.0517 cm^3
• Polarizability: 37.469425 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -3.03
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3