methyl 4-(5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 718102
• Molecular Formular: C22H20N4O3S
• Molecular Mass: 420.4842
• Monoisotopic Mass: 420.12561152
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(no2)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N4O3S/c1-28-22(27)15-10-8-14(9-11-15)20-24-19(29-25-20)13-26-12-4-6-17(26)21-23-16-5-2-3-7-18(16)30-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3
• InChIKey: SCSSJMVBCFDSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7701437
• LogD (pH = 7.4): 4.782959
• Log P: 4.8379126
• Molar Refractivity: 124.2768 cm^3
• Polarizability: 45.02864 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.73
• LOG S: -4.35
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5