N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 716657
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H19N3O3/c1-23-16-11-19-13(10-15(16)21)17(22)18-7-9-20-8-6-12-4-2-3-5-14(12)20/h2-5,10-11H,6-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: OYIQLJMRDWVEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.289078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1263802
• LogD (pH = 7.4): 1.1283715
• Log P: 1.1337678
• Molar Refractivity: 90.1864 cm^3
• Polarizability: 32.83105 Å^3
• Polar Surface Area: 70.67 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: -0.21
• LOG S: -2.62
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5