3-[4-(furan-2-yl)butan-2-yl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase ID: 389839
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(CCc2occc2)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C17H23N3O5S/c1-12(6-8-14-5-4-10-25-14)18-17(21)19-13-7-9-16(24-2)15(11-13)20-26(3,22)23/h4-5,7,9-12,20H,6,8H2,1-3H3,(H2,18,19,21)
• InChIKey: ATOJXDGSYZQMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-yl)butan-2-yl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-[4-(furan-2-yl)butan-2-yl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• Synonyms: N-{5-[({[3-(2-furyl)-1-methylpropyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.494096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0912933
• LogD (pH = 7.4): 0.87679917
• Log P: 1.0951718
• Molar Refractivity: 98.5731 cm^3
• Polarizability: 38.069855 Å^3
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.15
• LOG S: -3.82
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 7