3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

• ChemBase ID: 684583
• Molecular Formular: C16H27N5O4S
• Molecular Mass: 385.48168
• Monoisotopic Mass: 385.17837537
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2CN(CCOC2)C)ccc1)N(C)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-16(22)17-10-13-11-21(3)7-8-25-12-13/h4-6,9,13,19H,7-8,10-12H2,1-3H3,(H2,17,18,22)
• InChIKey: OKIBSNPBOHASCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• IUPAC Traditional name: 3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.4898931
• Log P: -0.68054646
• Molar Refractivity: 101.3967 cm^3
• Polarizability: 39.452187 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.730228
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2627687

供应商提供(Chembridge)

• Log P: 0.78
• LOG S: -2.68
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3