N-(1H-indol-2-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 421967
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(nnc(o1)CCC(=O)NCc1[nH]c2c(c1)cccc2)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-28-21(15-7-3-2-4-8-15)22-26-25-20(29-22)12-11-19(27)23-14-17-13-16-9-5-6-10-18(16)24-17/h2-10,13,21,24H,11-12,14H2,1H3,(H,23,27)
• InChIKey: CWRZYBFUUGZOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(1H-indol-2-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9479553
• LogD (pH = 7.4): 1.9479553
• Log P: 1.9479553
• Molar Refractivity: 109.8651 cm^3
• Polarizability: 42.758724 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: 0.23
• LOG S: -5.34
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7