1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 590507
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H22N4O5S/c1-19-13-5-4-12(10-14(13)25-11-15(19)21)18-16(22)17-6-9-26(23,24)20-7-2-3-8-20/h4-5,10H,2-3,6-9,11H2,1H3,(H2,17,18,22)
• InChIKey: OTYNFMAOLUAVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95491475
• LogD (pH = 7.4): -0.9549152
• Log P: -0.95491475
• Molar Refractivity: 95.9335 cm^3
• Polarizability: 36.943775 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.71
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4