2-(azocan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 509608
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCCCCCC2)COC1
• Canonical SMILES: O=C(CN1CCCCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H29N3O3/c1-14-9-16(24-20-14)10-15-12-23-13-17(15)19-18(22)11-21-7-5-3-2-4-6-8-21/h9,15,17H,2-8,10-13H2,1H3,(H,19,22)/t15-,17+/m1/s1
• InChIKey: PWHUPWWHWVQKHI-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(azocan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• Synonyms: 2-azocan-1-yl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5553608
• LogD (pH = 7.4): 0.2182329
• Log P: 1.0433215
• Molar Refractivity: 92.9231 cm^3
• Polarizability: 35.842255 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.39
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5