N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 678340
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(c2c(no1)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C14H17N3O3/c1-17-7-9(6-10(17)8-18)15-14(19)13-11-4-2-3-5-12(11)16-20-13/h2-5,9-10,18H,6-8H2,1H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: NOHQSMSRGONULL-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.455808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.082824
• LogD (pH = 7.4): -0.39464462
• Log P: 0.043947227
• Molar Refractivity: 73.979 cm^3
• Polarizability: 29.150835 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -1.95
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 3