2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase ID: 534093
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-15-19-11(2)16(23-15)18(22)21-10-6-8-13(21)17-20-12-7-4-5-9-14(12)24-17/h4-5,7,9,13H,3,6,8,10H2,1-2H3
• InChIKey: RODSAXURJRPIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• Synonyms: 2-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6436768
• LogD (pH = 7.4): 2.6437201
• Log P: 2.6437209
• Molar Refractivity: 91.4724 cm^3
• Polarizability: 36.052162 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.72
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3