2-(3-{1-[(1R,2S)-2-phenylcyclopropyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide

• ChemBase ID: 707224
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1([C@H]2[C@@H](C2)c2ccccc2)nnc(c1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nnn(c1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c20-19(24)12-25-15-8-4-7-14(9-15)17-11-23(22-21-17)18-10-16(18)13-5-2-1-3-6-13/h1-9,11,16,18H,10,12H2,(H2,20,24)/t16-,18+/m0/s1
• InChIKey: IBWOVVCNQKXEJN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(1R,2S)-2-phenylcyclopropyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{1-[(1R,2S)-2-phenylcyclopropyl]-1,2,3-triazol-4-yl}phenoxy)acetamide
• Synonyms: 2-(3-{1-[(1R*,2S*)-2-phenylcyclopropyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.03

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.244871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5310156
• LogD (pH = 7.4): 2.5310166
• Log P: 2.5310166
• Molar Refractivity: 104.2304 cm^3
• Polarizability: 37.012154 Å^3
• Polar Surface Area: 83.03 Å^2