3-({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 391915
• Molecular Formular: C16H15N5O4S
• Molecular Mass: 373.3864
• Monoisotopic Mass: 373.08447499
• SMILES: n1c(onc1CNCCC(=O)Nc1nccs1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1nccs1)CCNCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N5O4S/c22-14(20-16-18-5-6-26-16)3-4-17-8-13-19-15(25-21-13)10-1-2-11-12(7-10)24-9-23-11/h1-2,5-7,17H,3-4,8-9H2,(H,18,20,22)
• InChIKey: UZJATYTUWULANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-({[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769052
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.70386493
• LogD (pH = 7.4): 1.9098634
• Log P: 2.0035958
• Molar Refractivity: 104.0443 cm^3
• Polarizability: 35.768063 Å^3
• Polar Surface Area: 111.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.15
• LOG S: -2.91
• Polar Surface Area: 111.4 Å^2
• Rotatable Bonds: 7