2-[(1,3-benzothiazol-2-yl)amino]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 475674
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CNc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)16-21-17(25-22-16)13-7-5-9-23(13)15(24)10-19-18-20-12-6-3-4-8-14(12)26-18/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: HWMAXEHLVOYHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• Synonyms: N-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.542239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.471522
• LogD (pH = 7.4): 3.4742024
• Log P: 3.4742398
• Molar Refractivity: 100.1638 cm^3
• Polarizability: 38.447933 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: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.04
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5