3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 743779
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(nc(cs1)CNC(=O)CCc1c(onc1C)C)N1CCCC1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c1-11-14(12(2)22-19-11)5-6-15(21)17-9-13-10-23-16(18-13)20-7-3-4-8-20/h10H,3-9H2,1-2H3,(H,17,21)
• InChIKey: RQHUWNLYBVZGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8301698
• LogD (pH = 7.4): 1.8305968
• Log P: 1.8306023
• Molar Refractivity: 90.6104 cm^3
• Polarizability: 33.613205 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.09
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6