3-(1H-indol-3-yl)-N-(oxan-3-yl)propanamide

• ChemBase ID: 499641
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC1COCCC1
• Canonical SMILES: O=C(NC1CCCOC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N2O2/c19-16(18-13-4-3-9-20-11-13)8-7-12-10-17-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,17H,3-4,7-9,11H2,(H,18,19)
• InChIKey: KFPVUPQFHPGRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-(oxan-3-yl)propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-(oxan-3-yl)propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-(tetrahydro-2H-pyran-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9896472
• LogD (pH = 7.4): 1.9896473
• Log P: 1.9896473
• Molar Refractivity: 78.0267 cm^3
• Polarizability: 31.44203 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.67
• LOG S: -3.16
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4