3-[(2S)-1-methoxypropan-2-yl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase ID: 733821
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: S(=O)(=O)(c1cc(NC(=O)N[C@H](COC)C)c(cc1)C)N
• Canonical SMILES: COC[C@@H](NC(=O)Nc1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C12H19N3O4S/c1-8-4-5-10(20(13,17)18)6-11(8)15-12(16)14-9(2)7-19-3/h4-6,9H,7H2,1-3H3,(H2,13,17,18)(H2,14,15,16)/t9-/m0/s1
• InChIKey: ULMIMYKDIBXIRS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-methoxypropan-2-yl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[(2S)-1-methoxypropan-2-yl]-1-(2-methyl-5-sulfamoylphenyl)urea
• Synonyms: 3-[({[(1S)-2-methoxy-1-methylethyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315742
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.59013253
• LogD (pH = 7.4): 0.5896715
• Log P: 0.5901384
• Molar Refractivity: 77.1558 cm^3
• Polarizability: 29.684052 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.21
• LOG S: -2.53
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5