3-(azocan-1-yl)-N-(1H-indol-2-ylmethyl)propanamide

• ChemBase ID: 684394
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: [nH]1c(cc2c1cccc2)CNC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(NCc1cc2c([nH]1)cccc2)CCN1CCCCCCC1
• InChI: InChI=1S/C19H27N3O/c23-19(10-13-22-11-6-2-1-3-7-12-22)20-15-17-14-16-8-4-5-9-18(16)21-17/h4-5,8-9,14,21H,1-3,6-7,10-13,15H2,(H,20,23)
• InChIKey: WLFYUSVNCDZZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-(1H-indol-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-(1H-indol-2-ylmethyl)propanamide
• Synonyms: 3-azocan-1-yl-N-(1H-indol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.501384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6695273
• LogD (pH = 7.4): 0.090785585
• Log P: 2.8046386
• Molar Refractivity: 94.4116 cm^3
• Polarizability: 37.83746 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.77
• LOG S: -4.71
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5