4-chloro-3-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase ID: 510990
• Molecular Formular: C17H22ClN5O3
• Molecular Mass: 379.84128
• Monoisotopic Mass: 379.14111727
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C17H22ClN5O3/c1-4-15-22-14(23-26-15)7-8-19-17(25)21-13-9-11(5-6-12(13)18)16(24)20-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,24)(H2,19,21,25)
• InChIKey: YVZFMNWXHWRREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-chloro-3-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-N-isopropylbenzamide
• Synonyms: 4-chloro-3-[({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}carbonyl)amino]-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.031946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.670547
• LogD (pH = 7.4): 2.6705375
• Log P: 2.6705472
• Molar Refractivity: 100.9481 cm^3
• Polarizability: 36.85353 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.05
• LOG S: -3.72
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 7