2-benzyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 863653
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1csc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-13(2)9-16-21-17(25-22-16)11-23(3)19(24)15-12-26-18(20-15)10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: KXOUHGKBOPERGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8092575
• LogD (pH = 7.4): 3.8092587
• Log P: 3.8092587
• Molar Refractivity: 101.8854 cm^3
• Polarizability: 38.0102 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -3.72
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 7