2-{4-[(4,5-dimethylthiophen-2-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

• ChemBase ID: 750865
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2sc(c(c2)C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCN(CC1)Cc1sc(c(c1)C)C
• InChI: InChI=1S/C19H23N3OS/c1-13-4-5-18-17(10-13)20-19(23-18)22-8-6-21(7-9-22)12-16-11-14(2)15(3)24-16/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: JMECNLONDYFJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4,5-dimethylthiophen-2-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[(4,5-dimethylthiophen-2-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• Synonyms: 2-{4-[(4,5-dimethyl-2-thienyl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8403218
• LogD (pH = 7.4): 4.5996304
• Log P: 5.2693367
• Molar Refractivity: 99.3163 cm^3
• Polarizability: 38.49122 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.23
• LOG S: -4.29
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3