3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]urea

• ChemBase ID: 339028
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NC1CCN(Cc3occc3)CC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O4/c1-2-24-17-6-5-15(12-18(17)28-20(24)26)22-19(25)21-14-7-9-23(10-8-14)13-16-4-3-11-27-16/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,21,22,25)
• InChIKey: AALDMUHHRBTXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]urea
• IUPAC Traditional name: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]urea
• Synonyms: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-[1-(2-furylmethyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92398584
• LogD (pH = 7.4): 0.8334294
• Log P: 1.4918674
• Molar Refractivity: 105.0197 cm^3
• Polarizability: 39.50569 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.14
• LOG S: -3.83
• Polar Surface Area: 92.65 Å^2
• Rotatable Bonds: 5