[2-(1H-indol-1-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 517419
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1(ccc2c1cccc2)CCN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H19N3O/c1-13-11-15(20-17-13)12-18(2)9-10-19-8-7-14-5-3-4-6-16(14)19/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: CRLBKQRPEAEYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-1-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: [2-(indol-1-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 2-(1H-indol-1-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1846539
• LogD (pH = 7.4): 1.9138004
• Log P: 2.454718
• Molar Refractivity: 80.5839 cm^3
• Polarizability: 31.704187 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -2.6
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5