2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 717238
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C(c1cncs1)C
• InChI: InChI=1S/C18H17N3O5S/c1-11(16-6-19-9-27-16)21(2)18(22)13-7-24-17(20-13)8-23-12-3-4-14-15(5-12)26-10-25-14/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: RKRILGYDMVSIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7943957
• LogD (pH = 7.4): 1.7944613
• Log P: 1.7944621
• Molar Refractivity: 95.4608 cm^3
• Polarizability: 36.76745 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.16
• LOG S: -3.2
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6