N-[3-(morpholin-4-yl)propyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 373079
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c(oc2c1cc(C(=O)NCCCN1CCOCC1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C23H27N3O3/c27-23(24-11-4-12-26-13-15-28-16-14-26)19-8-9-21-20(17-19)25-22(29-21)10-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,17H,4,7,10-16H2,(H,24,27)
• InChIKey: KSEYMLDFKBCOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[3-(4-morpholinyl)propyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1827168
• LogD (pH = 7.4): 2.5210443
• Log P: 2.6562588
• Molar Refractivity: 112.4208 cm^3
• Polarizability: 44.16454 Å^3
• Polar Surface Area: 67.6 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: 3.51
• LOG S: -4.23
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8