5-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 850994
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nc(on1)CNC(=O)Nc1c(C(CC)C)cccc1)C(=O)NC
• Canonical SMILES: CCC(c1ccccc1NC(=O)NCc1onc(n1)C(=O)NC)C
• InChI: InChI=1S/C16H21N5O3/c1-4-10(2)11-7-5-6-8-12(11)19-16(23)18-9-13-20-14(21-24-13)15(22)17-3/h5-8,10H,4,9H2,1-3H3,(H,17,22)(H2,18,19,23)
• InChIKey: KBUFZIBWUAUAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[({[2-(sec-butyl)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[({[(2-sec-butylphenyl)amino]carbonyl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.586888
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3409317
• LogD (pH = 7.4): 2.340929
• Log P: 2.3409317
• Molar Refractivity: 91.4779 cm^3
• Polarizability: 33.096 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: 2.11
• LOG S: -3.42
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6