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

• ChemBase ID: 397975
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c2[nH]c3c(c2)cccc3)nnc(o1)CCC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)CCc1nnc(o1)c1cc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C18H22N4O3/c1-3-13(11-24-2)19-16(23)8-9-17-21-22-18(25-17)15-10-12-6-4-5-7-14(12)20-15/h4-7,10,13,20H,3,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: ARPCGAZOBCUPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-methoxybutan-2-yl)propanamide
• IUPAC Traditional name: 3-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-methoxybutan-2-yl)propanamide
• Synonyms: 3-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(methoxymethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.849183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2550015
• LogD (pH = 7.4): 1.2549882
• Log P: 1.2550018
• Molar Refractivity: 105.0884 cm^3
• Polarizability: 37.552776 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -4.28
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6