N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 323253
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3occc3)C2)C(=O)N(CC)CC)onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)c1onc(c1)C)CC
• InChI: InChI=1S/C19H26N4O4/c1-4-22(5-2)19(25)16-10-14(11-23(16)12-15-7-6-8-26-15)20-18(24)17-9-13(3)21-27-17/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: DAUFMTDTZQUFOR-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• Synonyms: (4S)-N,N-diethyl-1-(2-furylmethyl)-4-{[(3-methylisoxazol-5-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47788745
• LogD (pH = 7.4): 0.23524766
• Log P: 0.25901005
• Molar Refractivity: 100.476 cm^3
• Polarizability: 37.86704 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -2.95
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 7