1-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea

• ChemBase ID: 354356
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N(CC2(CC2)CO)C)cc1)c1occc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C19H20N4O4/c1-23(11-19(12-24)8-9-19)18(25)20-14-6-4-13(5-7-14)16-21-22-17(27-16)15-3-2-10-26-15/h2-7,10,24H,8-9,11-12H2,1H3,(H,20,25)
• InChIKey: QCYWCJCEVHPDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea
• IUPAC Traditional name: 1-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea
• Synonyms: N'-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2937965
• LogD (pH = 7.4): 1.2937948
• Log P: 1.2937967
• Molar Refractivity: 121.0256 cm^3
• Polarizability: 38.016804 Å^3
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -3.48
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 6