N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 692327
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H20N4O3/c1-9-5-10(2)15-12(6-9)11(3)16(20-15)17(22)18-7-14-19-13(8-23-4)21-24-14/h5-6,20H,7-8H2,1-4H3,(H,18,22)
• InChIKey: MCDFGPZSKVGUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0810375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4757998
• LogD (pH = 7.4): 2.4757998
• Log P: 2.4758
• Molar Refractivity: 91.7542 cm^3
• Polarizability: 34.58672 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -3.91
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5