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

• ChemBase ID: 448693
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2CCCCCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C19H31N3O3/c1-15-11-17(25-21-15)12-16-13-24-14-18(16)20-19(23)7-10-22-8-5-3-2-4-6-9-22/h11,16,18H,2-10,12-14H2,1H3,(H,20,23)/t16-,18+/m1/s1
• InChIKey: FUTWGAXBPLOSJN-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1802695
• LogD (pH = 7.4): -1.2763728
• Log P: 1.2803342
• Molar Refractivity: 97.6225 cm^3
• Polarizability: 37.678963 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.2
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6