1-ethyl-1-(oxan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea

• ChemBase ID: 433733
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CC2OCCCC2)CC)ccc1)N
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)S(=O)(=O)N)CC1CCCCO1
• InChI: InChI=1S/C15H23N3O4S/c1-2-18(11-13-7-3-4-9-22-13)15(19)17-12-6-5-8-14(10-12)23(16,20)21/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,17,19)(H2,16,20,21)
• InChIKey: SMVMDZMAININEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-(oxan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea
• IUPAC Traditional name: 1-ethyl-1-(oxan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea
• Synonyms: 3-({[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.150749
• LogD (pH = 7.4): 1.1499453
• Log P: 1.1507592
• Molar Refractivity: 89.1533 cm^3
• Polarizability: 34.5315 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.96
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5