3-{[1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 601775
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: N1(C(=O)c2sncc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1ccns1
• InChI: InChI=1S/C16H17N3O2S/c17-15(20)13-3-1-2-11(9-13)8-12-5-7-19(10-12)16(21)14-4-6-18-22-14/h1-4,6,9,12H,5,7-8,10H2,(H2,17,20)
• InChIKey: ZXWXCAIXFPBFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(isothiazol-5-ylcarbonyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5730609
• LogD (pH = 7.4): 1.5730742
• Log P: 1.5730743
• Molar Refractivity: 86.4419 cm^3
• Polarizability: 31.912197 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.02
• LOG S: -2.83
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4