3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide

• ChemBase ID: 319387
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(cco1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2occc2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H20N2O2/c1-10-7-14(16-15(8-10)12(3)13(4)20-16)9-19-18(21)17-11(2)5-6-22-17/h5-8,20H,9H2,1-4H3,(H,19,21)
• InChIKey: LUGJENKTXRBGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• Synonyms: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502736
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6708694
• LogD (pH = 7.4): 3.6708694
• Log P: 3.6708694
• Molar Refractivity: 88.3964 cm^3
• Polarizability: 33.72366 Å^3
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.97
• LOG S: -4.75
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 3