1-(3-methanesulfonamidophenyl)-3-(oxolan-2-ylmethyl)-3-propylurea

• ChemBase ID: 671858
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CC2OCCC2)CCC)ccc1)C
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1)NS(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C16H25N3O4S/c1-3-9-19(12-15-8-5-10-23-15)16(20)17-13-6-4-7-14(11-13)18-24(2,21)22/h4,6-7,11,15,18H,3,5,8-10,12H2,1-2H3,(H,17,20)
• InChIKey: UJSCTUNZPRODGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-(oxolan-2-ylmethyl)-3-propylurea
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-3-(oxolan-2-ylmethyl)-3-propylurea
• Synonyms: N-[3-({[propyl(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9957812
• LogD (pH = 7.4): 0.99264854
• Log P: 0.99582136
• Molar Refractivity: 93.6016 cm^3
• Polarizability: 36.394035 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: 1.33
• LOG S: -2.93
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6