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

• ChemBase ID: 454835
• Molecular Formular: C17H21ClN4O4
• Molecular Mass: 380.82604
• Monoisotopic Mass: 380.12513285
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C17H21ClN4O4/c1-5-13(15-19-10(4)22-26-15)20-17(24)21-14-8-11(6-7-12(14)18)16(23)25-9(2)3/h6-9,13H,5H2,1-4H3,(H2,20,21,24)
• InChIKey: MLZSULKTMQKUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.953864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8907113
• LogD (pH = 7.4): 3.8906999
• Log P: 3.8907115
• Molar Refractivity: 98.6899 cm^3
• Polarizability: 36.61481 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.37
• LOG S: -4.85
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7