1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 718177
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NC(C2=CCCCC2)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-10-16(18-23-22-14(3)25-18)11-17(12)21-19(24)20-13(2)15-7-5-4-6-8-15/h7,9-11,13H,4-6,8H2,1-3H3,(H2,20,21,24)
• InChIKey: ZTHRKAATBNQUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-N'-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.358464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.947015
• LogD (pH = 7.4): 2.9470148
• Log P: 2.9470153
• Molar Refractivity: 110.9403 cm^3
• Polarizability: 37.17725 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.32
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4