1,2,5-trimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 707370
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-5-14(23-19-10)7-13-8-22-9-16(13)18-17(21)15-6-11(2)20(4)12(15)3/h5-6,13,16H,7-9H2,1-4H3,(H,18,21)/t13-,16+/m1/s1
• InChIKey: NCZWHTCZOWURAW-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9691712
• LogD (pH = 7.4): 0.9691767
• Log P: 0.96917677
• Molar Refractivity: 88.7755 cm^3
• Polarizability: 32.709858 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.35
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4