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

• ChemBase ID: 729436
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCN1CCOCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C23H27N3O3/c27-23(24-11-12-26-13-15-28-16-14-26)19-9-10-21-20(17-19)25-22(29-21)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,17H,4,7-8,11-16H2,(H,24,27)
• InChIKey: FYKPHGHRTGWBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4654675
• LogD (pH = 7.4): 3.0260115
• Log P: 3.0408678
• Molar Refractivity: 112.1564 cm^3
• Polarizability: 44.1654 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: 3.83
• LOG S: -4.22
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8