N'-(2,3-dimethylphenyl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanediamide

• ChemBase ID: 709124
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1oc(cc1CNC(=O)CC(=O)Nc1c(c(ccc1)C)C)C(C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)16-8-14(21-24-16)10-19-17(22)9-18(23)20-15-7-5-6-12(3)13(15)4/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: QNMYPJBCXWXXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,3-dimethylphenyl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanediamide
• IUPAC Traditional name: N'-(2,3-dimethylphenyl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-[(5-isopropylisoxazol-3-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0340185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8043067
• LogD (pH = 7.4): 2.8043067
• Log P: 2.8043077
• Molar Refractivity: 93.7441 cm^3
• Polarizability: 34.66766 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.94
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6