1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 479050
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-13-16(25-12-19-13)6-7-17(23)21-8-10-22(11-9-21)18-20-14-4-2-3-5-15(14)24-18/h2-5,12H,6-11H2,1H3
• InChIKey: XGBXKQFVQGHREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3873475
• LogD (pH = 7.4): 2.3876798
• Log P: 2.387684
• Molar Refractivity: 96.0072 cm^3
• Polarizability: 37.464424 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.52
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4