3-(azocan-1-yl)-N-(2-hydroxy-2-phenylethyl)propanamide

• ChemBase ID: 487045
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(CCN1CCCCCCC1)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCC(c1ccccc1)O
• InChI: InChI=1S/C18H28N2O2/c21-17(16-9-5-4-6-10-16)15-19-18(22)11-14-20-12-7-2-1-3-8-13-20/h4-6,9-10,17,21H,1-3,7-8,11-15H2,(H,19,22)
• InChIKey: QBBLQTGHRUYTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-(2-hydroxy-2-phenylethyl)propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-(2-hydroxy-2-phenylethyl)propanamide
• Synonyms: 3-azocan-1-yl-N-(2-hydroxy-2-phenylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3139588
• LogD (pH = 7.4): -0.4981813
• Log P: 2.1555407
• Molar Refractivity: 89.4101 cm^3
• Polarizability: 35.05016 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.07
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6