3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 654006
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C2N(C(=O)CC(=O)Nc3c(cc(cc3)C)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H25N3O3/c1-12-7-8-16(13(2)10-12)21-18(24)11-19(25)23-9-5-6-17(23)20-14(3)22-26-15(20)4/h7-8,10,17H,5-6,9,11H2,1-4H3,(H,21,24)
• InChIKey: WLTJMHHOMFZXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide
• Synonyms: 3-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1561575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.655911
• LogD (pH = 7.4): 2.6559503
• Log P: 2.6559515
• Molar Refractivity: 101.9701 cm^3
• Polarizability: 37.540905 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.92
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4