1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 761796
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CCCC2OCCC2)C)c(cc1)C)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-13-8-9-14(19-25(3,22)23)12-16(13)18-17(21)20(2)10-4-6-15-7-5-11-24-15/h8-9,12,15,19H,4-7,10-11H2,1-3H3,(H,18,21)
• InChIKey: FBDIHORMJZQPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC Traditional name: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• Synonyms: N-{4-methyl-3-[({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.02607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2072233
• LogD (pH = 7.4): 1.2063258
• Log P: 1.2072347
• Molar Refractivity: 98.8802 cm^3
• Polarizability: 38.152275 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.17
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6