N'-(3-chloro-2-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)butanediamide

• ChemBase ID: 390639
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: n1c(cco1)CNC(=O)CCC(=O)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(NCc1nocc1)CCC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-10-12(16)3-2-4-13(10)18-15(21)6-5-14(20)17-9-11-7-8-22-19-11/h2-4,7-8H,5-6,9H2,1H3,(H,17,20)(H,18,21)
• InChIKey: KMUOKVNFXKJAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-2-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)butanediamide
• IUPAC Traditional name: N'-(3-chloro-2-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)succinamide
• Synonyms: N-(3-chloro-2-methylphenyl)-N'-(3-isoxazolylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.959343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7405087
• LogD (pH = 7.4): 1.7405078
• Log P: 1.7405089
• Molar Refractivity: 83.9116 cm^3
• Polarizability: 31.232992 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: 1.19
• LOG S: -3.56
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6