N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 483395
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(noc1CCC(=O)NCc1cc2c(c([nH]c2cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-13-14(2)24-18-6-5-15(10-17(13)18)11-23-19(27)7-8-20-25-21(26-28-20)16-4-3-9-22-12-16/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,23,27)
• InChIKey: OOUWJEPRLCWMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8577077
• LogD (pH = 7.4): 2.8634207
• Log P: 2.8634942
• Molar Refractivity: 117.8712 cm^3
• Polarizability: 41.7148 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -4.4
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6