3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 536636
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(nc(no1)CN1C(c2nc3c(s2)cccc3)CCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1onc(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C17H19N5O2S/c1-21(2)17(23)15-19-14(20-24-15)10-22-9-5-7-12(22)16-18-11-6-3-4-8-13(11)25-16/h3-4,6,8,12H,5,7,9-10H2,1-2H3
• InChIKey: KQOCUIPKVBOJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.287698
• LogD (pH = 7.4): 2.3731298
• Log P: 2.3743353
• Molar Refractivity: 95.3731 cm^3
• Polarizability: 36.88266 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.91
• LOG S: -3.44
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4