3-ethyl-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 531442
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)cccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccccc1c1onc(n1)CC
• InChI: InChI=1S/C17H22N4O4/c1-3-15-19-16(25-20-15)11-7-5-6-8-12(11)18-17(23)21(4-2)13-9-24-10-14(13)22/h5-8,13-14,22H,3-4,9-10H2,1-2H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: WIGFBSUOJFVNKU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 3-ethyl-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N-ethyl-N'-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.954099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0234115
• LogD (pH = 7.4): 2.0234003
• Log P: 2.023412
• Molar Refractivity: 103.8159 cm^3
• Polarizability: 35.182148 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.0
• LOG S: -3.43
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 5