N-(3,5-dimethoxyphenyl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide

• ChemBase ID: 749300
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CN2CCCC2c2onc(n2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C19H26N4O4/c1-12(2)18-21-19(27-22-18)16-6-5-7-23(16)11-17(24)20-13-8-14(25-3)10-15(9-13)26-4/h8-10,12,16H,5-7,11H2,1-4H3,(H,20,24)
• InChIKey: RMSDXCPBLOPJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide
• Synonyms: N-(3,5-dimethoxyphenyl)-2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.9442 cm^3
• Polarizability: 38.598396 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.830649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.485498
• LogD (pH = 7.4): 2.7567546
• Log P: 2.7615876

供应商提供(Chembridge)

• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -3.77