ethyl 2-{1-[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]piperidin-2-yl}acetate

• ChemBase ID: 319850
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C25H28N2O4/c1-2-30-24(28)17-20-10-6-7-15-27(20)25(29)19-12-13-22-21(16-19)26-23(31-22)14-11-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3
• InChIKey: YQHZXKPJMOFRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]piperidin-2-yl}acetate
• Synonyms: ethyl (1-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbonyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1476607
• LogD (pH = 7.4): 4.147662
• Log P: 4.147662
• Molar Refractivity: 117.4724 cm^3
• Polarizability: 46.39026 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.58
• LOG S: -5.74
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6