N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 864254
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)NCc2cc3c(c([nH]c3cc2)C)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H21N3O2/c1-4-5-17-15(10-20-23-17)18(22)19-9-13-6-7-16-14(8-13)11(2)12(3)21-16/h6-8,10,21H,4-5,9H2,1-3H3,(H,19,22)
• InChIKey: GWMJRDVJSIPVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-propyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-propylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1149774
• LogD (pH = 7.4): 3.1149771
• Log P: 3.1149778
• Molar Refractivity: 91.6398 cm^3
• Polarizability: 34.75307 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.39
• LOG S: -4.36
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5