N-[2-(1H-indol-1-yl)ethyl]-N-methyloxane-4-carboxamide

• ChemBase ID: 643672
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: n1(ccc2c1cccc2)CCN(C(=O)C1CCOCC1)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)C1CCOCC1
• InChI: InChI=1S/C17H22N2O2/c1-18(17(20)15-7-12-21-13-8-15)10-11-19-9-6-14-4-2-3-5-16(14)19/h2-6,9,15H,7-8,10-13H2,1H3
• InChIKey: OEJQERSQUZWVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-N-methyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-N-methyloxane-4-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N-methyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9622283
• LogD (pH = 7.4): 1.9622285
• Log P: 1.9622285
• Molar Refractivity: 83.0822 cm^3
• Polarizability: 33.287918 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.89
• LOG S: -2.9
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4