N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 787800
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1noc(c1)COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-11(18-12(2)27-13(3)21-18)20-19(23)17-9-16(26-22-17)10-25-15-7-5-6-14(8-15)24-4/h5-9,11H,10H2,1-4H3,(H,20,23)
• InChIKey: DKIFHFPAGYQDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.136685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.926201
• LogD (pH = 7.4): 2.9294682
• Log P: 2.9295173
• Molar Refractivity: 101.8093 cm^3
• Polarizability: 38.432514 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -5.24
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6