4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide

• ChemBase ID: 578150
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1c(noc1CNC(=O)Nc1c(cc(C(=O)NCC)cc1)C)C1CCCCC1
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O3/c1-3-21-19(26)15-9-10-16(13(2)11-15)23-20(27)22-12-17-24-18(25-28-17)14-7-5-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3,(H,21,26)(H2,22,23,27)
• InChIKey: TXXMOFPGQDLJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide
• IUPAC Traditional name: 4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide
• Synonyms: 4-[({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)amino]-N-ethyl-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.052035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3318357
• LogD (pH = 7.4): 3.331835
• Log P: 3.331836
• Molar Refractivity: 108.6416 cm^3
• Polarizability: 39.61522 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.93
• LOG S: -4.51
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6