3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide

• ChemBase ID: 366699
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1cc(no1)O)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1onc(c1)O)C1CCOCC1
• InChI: InChI=1S/C18H29N3O4/c1-2-3-13-11-21(14-6-8-24-9-7-14)12-16(13)19-17(22)5-4-15-10-18(23)20-25-15/h10,13-14,16H,2-9,11-12H2,1H3,(H,19,22)(H,20,23)/t13-,16-/m0/s1
• InChIKey: JCZWCMUHDXMWDY-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(3-hydroxy-5-isoxazolyl)-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9693794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5700736
• LogD (pH = 7.4): 0.0017815237
• Log P: 0.005051113
• Molar Refractivity: 95.133 cm^3
• Polarizability: 36.553707 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -4.04
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 7