3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 723620
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-5-24(11-17-22-18(27-23-17)8-12(2)3)10-15-14-9-13(4)6-7-16(14)21-19(15)20(25)26/h6-7,9,12,21H,5,8,10-11H2,1-4H3,(H,25,26)
• InChIKey: CGHWPVYHOKKENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2737923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2604828
• LogD (pH = 7.4): 0.61030036
• Log P: 1.2811315
• Molar Refractivity: 105.5673 cm^3
• Polarizability: 40.50472 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.54
• LOG S: -4.92
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 8