methyl 2-chloro-4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]amino}benzoate

• ChemBase ID: 378862
• Molecular Formular: C17H21ClN4O4
• Molecular Mass: 380.82604
• Monoisotopic Mass: 380.12513285
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc(c(C(=O)OC)cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C17H21ClN4O4/c1-10(2)7-14-20-15(26-21-14)9-22(3)17(24)19-11-5-6-12(13(18)8-11)16(23)25-4/h5-6,8,10H,7,9H2,1-4H3,(H,19,24)
• InChIKey: YLJQUKJPRGKGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 2-chloro-4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]amino}benzoate
• Synonyms: methyl 2-chloro-4-({[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7254548
• LogD (pH = 7.4): 3.7254512
• Log P: 3.725455
• Molar Refractivity: 99.1778 cm^3
• Polarizability: 36.617798 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -4.15
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7