3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 755425
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(nc(no1)C)C1N(Cc2cc(C(=O)Nc3scnn3)ccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1Cc1cccc(c1)C(=O)Nc1nncs1
• InChI: InChI=1S/C17H18N6O2S/c1-11-19-16(25-22-11)14-6-3-7-23(14)9-12-4-2-5-13(8-12)15(24)20-17-21-18-10-26-17/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H,20,21,24)
• InChIKey: BGWREUVWQGIALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.449633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9077302
• LogD (pH = 7.4): 1.8770666
• Log P: 1.9263242
• Molar Refractivity: 101.4051 cm^3
• Polarizability: 36.41189 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.48
• LOG S: -2.31
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5