3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 549060
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(noc(c1)C)C1N(Cc2cc(C(=O)Nc3nccs3)ccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H20N4O2S/c1-13-10-16(22-25-13)17-6-3-8-23(17)12-14-4-2-5-15(11-14)18(24)21-19-20-7-9-26-19/h2,4-5,7,9-11,17H,3,6,8,12H2,1H3,(H,20,21,24)
• InChIKey: IXQKBILBJWMGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0451896
• LogD (pH = 7.4): 3.2455306
• Log P: 3.3373756
• Molar Refractivity: 102.7843 cm^3
• Polarizability: 38.083683 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.1
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5