3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(4-methanesulfonylphenyl)urea

• ChemBase ID: 699102
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(cc1)S(=O)(=O)C)Cc1ccco1)CO
• InChI: InChI=1S/C17H22N2O5S/c1-3-14(12-20)19(11-15-5-4-10-24-15)17(21)18-13-6-8-16(9-7-13)25(2,22)23/h4-10,14,20H,3,11-12H2,1-2H3,(H,18,21)
• InChIKey: JPTHVRWLBQGIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(4-methanesulfonylphenyl)urea
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(4-methanesulfonylphenyl)urea
• Synonyms: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-N'-[4-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.498869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1987865
• LogD (pH = 7.4): 1.1987832
• Log P: 1.1987865
• Molar Refractivity: 95.6333 cm^3
• Polarizability: 36.828106 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.95
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 7