3-(3-chlorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 772602
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: n1nc(oc1CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C19H18ClN3O2/c1-13-22-23-19(25-13)12-21-18(24)11-17(14-6-3-2-4-7-14)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3,(H,21,24)
• InChIKey: IQRJKSFTJARKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(3-chlorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1116085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3993077
• LogD (pH = 7.4): 2.3993006
• Log P: 2.399308
• Molar Refractivity: 97.4398 cm^3
• Polarizability: 36.833755 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -5.15
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6