N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 423134
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2scnc2)CC1
• Canonical SMILES: O=C(c1cncs1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H17N5O2S/c22-16(15-7-17-10-24-15)18-6-12-3-4-21(9-12)8-11-1-2-13-14(5-11)20-23-19-13/h1-2,5,7,10,12H,3-4,6,8-9H2,(H,18,22)
• InChIKey: UWMNXYQYRCSZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8176243
• LogD (pH = 7.4): -0.055802222
• Log P: 0.99768513
• Molar Refractivity: 91.2843 cm^3
• Polarizability: 35.063583 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -2.06
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5