ethyl 2-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]morpholin-3-yl}acetate

• ChemBase ID: 511592
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C25H28N2O5/c1-2-31-24(28)16-20-17-30-14-13-27(20)25(29)19-11-12-22-21(15-19)26-23(32-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,15,20H,2,6,9-10,13-14,16-17H2,1H3
• InChIKey: YLQWJOIIVYQKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]morpholin-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]morpholin-3-yl}acetate
• Synonyms: ethyl (4-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-3-morpholinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.523363
• LogD (pH = 7.4): 3.5233643
• Log P: 3.5233643
• Molar Refractivity: 119.0059 cm^3
• Polarizability: 47.087364 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.08
• LOG S: -4.87
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 7