(2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 660526
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2cc3sc(nc3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C18H21N5O2S/c1-10(2)16-21-17(25-22-16)14-5-4-8-23(14)18(24)20-12-6-7-13-15(9-12)26-11(3)19-13/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,20,24)/t14-/m0/s1
• InChIKey: NTJBZXLWBGAHAB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.930601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.763928
• LogD (pH = 7.4): 3.7651494
• Log P: 3.765166
• Molar Refractivity: 100.5703 cm^3
• Polarizability: 38.36096 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.21
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3