1-[2-(1H-indol-3-yl)ethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 672936
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(=O)n(cccc1OC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccn(c1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N2O2/c1-20-15-7-4-9-18(16(15)19)10-8-12-11-17-14-6-3-2-5-13(12)14/h2-7,9,11,17H,8,10H2,1H3
• InChIKey: QICXFSUFAUMYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-3-methoxypyridin-2-one
• Synonyms: 1-[2-(1H-indol-3-yl)ethyl]-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.155186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2184374
• LogD (pH = 7.4): 2.2184374
• Log P: 2.2184374
• Molar Refractivity: 80.1147 cm^3
• Polarizability: 30.968086 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.91
• LOG S: -2.79
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4