3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(furan-2-yl)phenyl]urea

• ChemBase ID: 657086
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(Nc1ccc(c2occc2)cc1)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)Nc1ccc(cc1)c1ccco1)(O)C
• InChI: InChI=1S/C17H22N2O4/c1-17(22,9-3-10-20)12-18-16(21)19-14-7-5-13(6-8-14)15-4-2-11-23-15/h2,4-8,11,20,22H,3,9-10,12H2,1H3,(H2,18,19,21)
• InChIKey: LYCZMDMBAGXHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(furan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(furan-2-yl)phenyl]urea
• Synonyms: N-(2,5-dihydroxy-2-methylpentyl)-N'-[4-(2-furyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171556
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.3460208
• LogD (pH = 7.4): 1.3460201
• Log P: 1.3460208
• Molar Refractivity: 88.4245 cm^3
• Polarizability: 34.60306 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.87
• LOG S: -3.12
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 7