1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 330001
• Molecular Formular: C21H20N4O3S
• Molecular Mass: 408.4735
• Monoisotopic Mass: 408.12561152
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)CCc2oc(nn2)c2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C21H20N4O3S/c26-19(8-7-18-23-24-21(28-18)15-9-11-29-13-15)25-10-3-4-14(12-25)20-22-16-5-1-2-6-17(16)27-20/h1-2,5-6,9,11,13-14H,3-4,7-8,10,12H2
• InChIKey: DDKJEQPFFANQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 2-(1-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.243528
• LogD (pH = 7.4): 2.2435286
• Log P: 2.2435286
• Molar Refractivity: 118.8886 cm^3
• Polarizability: 42.701515 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -5.09
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5