5-{[methyl(2-phenylethyl)amino]methyl}-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 605121
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nnc(o1)C)CCc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-13-20-21-17(25-13)11-19-18(24)16-10-15(26-22-16)12-23(2)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: OTEAMBSGAIELFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl(2-phenylethyl)amino]methyl}-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[methyl(2-phenylethyl)amino]methyl}-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.846232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6735654
• LogD (pH = 7.4): 0.050161652
• Log P: 0.57463413
• Molar Refractivity: 98.1968 cm^3
• Polarizability: 35.921215 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.28
• LOG S: -3.34
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 8