1-{1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 534535
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(C(=O)CC)CCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O4/c1-3-20(26)17-7-5-11-25(14-17)23(27)16-9-10-19-21(13-16)29-22(24-19)15-6-4-8-18(12-15)28-2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3
• InChIKey: ZIIHZMRWASNLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-{1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidin-3-yl}propan-1-one
• Synonyms: 1-(1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinyl)-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.631311
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7441354
• LogD (pH = 7.4): 3.7441363
• Log P: 3.7441363
• Molar Refractivity: 119.5656 cm^3
• Polarizability: 43.531864 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.55
• LOG S: -4.59
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3