3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 637632
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c1(cc(no1)C1CC1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C1CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-21(18(22)16-9-15(20-23-16)12-7-8-12)10-14-11-24-17(19-14)13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3
• InChIKey: IXNILQJTRLJHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9563508
• LogD (pH = 7.4): 2.9564579
• Log P: 2.9564593
• Molar Refractivity: 102.6404 cm^3
• Polarizability: 35.20779 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.34
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5