N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 438319
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(NC(=O)c2ccc(CN3C(c4nonc4C)CCC3)cc2)c(onc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1nonc1C)Nc1c(C)onc1C
• InChI: InChI=1S/C20H23N5O3/c1-12-18(14(3)27-22-12)21-20(26)16-8-6-15(7-9-16)11-25-10-4-5-17(25)19-13(2)23-28-24-19/h6-9,17H,4-5,10-11H2,1-3H3,(H,21,26)
• InChIKey: QRZQDAQKIZPJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24663322
• LogD (pH = 7.4): 1.6714451
• Log P: 1.8459185
• Molar Refractivity: 107.6562 cm^3
• Polarizability: 38.9607 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -2.95
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 5