3-(azocan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]propanamide

• ChemBase ID: 406154
• Molecular Formular: C16H30N2O3
• Molecular Mass: 298.421
• Monoisotopic Mass: 298.22564283
• SMILES: N([C@@H]1[C@@H](O)COC1)(C(=O)CCN1CCCCCCC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C16H30N2O3/c1-2-18(14-12-21-13-15(14)19)16(20)8-11-17-9-6-4-3-5-7-10-17/h14-15,19H,2-13H2,1H3/t14-,15-/m0/s1
• InChIKey: YUMOAUYVUKGWCH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]propanamide
• Synonyms: 3-azocan-1-yl-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6002252
• LogD (pH = 7.4): -1.634595
• Log P: 0.85281813
• Molar Refractivity: 83.1875 cm^3
• Polarizability: 32.7955 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -3.99
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5