ethyl 4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-amido]piperidine-1-carboxylate

• ChemBase ID: 837005
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC1CCN(C(=O)OCC)CC1)c2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-2-31-25(30)28-15-13-20(14-16-28)26-24(29)19-11-12-22-21(17-19)27-23(32-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,17,20H,2,6,9-10,13-16H2,1H3,(H,26,29)
• InChIKey: DFJKCQPKWLAHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4705217
• LogD (pH = 7.4): 3.470523
• Log P: 3.470523
• Molar Refractivity: 121.1573 cm^3
• Polarizability: 47.528255 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -7.53
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6