2-(dimethyl-1,2-oxazol-4-yl)-N-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 691255
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1(C2N(C(=O)Nc3cc(n4cnnc4)ccc3OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC1c1c(C)noc1C)n1cnnc1
• InChI: InChI=1S/C19H22N6O3/c1-12-18(13(2)28-23-12)16-5-4-8-25(16)19(26)22-15-9-14(6-7-17(15)27-3)24-10-20-21-11-24/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,26)
• InChIKey: UERVDOWSXSPRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-methoxy-5-(1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 2-(3,5-dimethylisoxazol-4-yl)-N-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8551426
• LogD (pH = 7.4): 0.8552973
• Log P: 0.8553189
• Molar Refractivity: 117.0259 cm^3
• Polarizability: 39.003803 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -2.59
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4