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

• ChemBase ID: 326779
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1OCCCC1)C
• Canonical SMILES: Cc1cc(CNC(=O)C2CCCCO2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H24N2O2/c1-11-8-14(17-15(9-11)12(2)13(3)20-17)10-19-18(21)16-6-4-5-7-22-16/h8-9,16,20H,4-7,10H2,1-3H3,(H,19,21)
• InChIKey: PSKZHTZQNBQCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1312277
• LogD (pH = 7.4): 3.1312277
• Log P: 3.1312277
• Molar Refractivity: 88.6345 cm^3
• Polarizability: 34.889404 Å^3
• Polar Surface Area: 54.12 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: 2.34
• LOG S: -3.39
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3