N-(1H-indol-7-ylmethyl)-N,2,2-trimethyloxan-4-amine

• ChemBase ID: 771845
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: c1(c2[nH]ccc2ccc1)CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C17H24N2O/c1-17(2)11-15(8-10-20-17)19(3)12-14-6-4-5-13-7-9-18-16(13)14/h4-7,9,15,18H,8,10-12H2,1-3H3
• InChIKey: JQVYUNQVHJGIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-7-ylmethyl)-N,2,2-trimethyloxan-4-amine
• IUPAC Traditional name: N-(1H-indol-7-ylmethyl)-N,2,2-trimethyloxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)(1H-indol-7-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.126287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7786935
• LogD (pH = 7.4): 0.20612434
• Log P: 2.6717424
• Molar Refractivity: 83.2197 cm^3
• Polarizability: 33.66078 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -2.83
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3