1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase ID: 561575
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCN(S(=O)(=O)C)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N4O5S/c1-10-14(20)19(3)12-9-11(5-6-13(12)24-10)17-15(21)16-7-8-18(2)25(4,22)23/h5-6,9-10H,7-8H2,1-4H3,(H2,16,17,21)
• InChIKey: MLDXDMFJMXALMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC Traditional name: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• Synonyms: N-[2-({[(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.44
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.94413716
• LogD (pH = 7.4): -0.94413733
• Log P: -0.94413716
• Molar Refractivity: 92.7626 cm^3
• Polarizability: 35.827076 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.851232
• H Acceptors: 5