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

• ChemBase ID: 417655
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: n1c(oc2c1cc(C(=O)N(CCCCN1CCOCC1)C)cc2)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)CCCCN1CCOCC1
• InChI: InChI=1S/C25H31N3O3/c1-27(13-5-6-14-28-15-17-30-18-16-28)25(29)21-10-11-23-22(19-21)26-24(31-23)12-9-20-7-3-2-4-8-20/h2-4,7-8,10-11,19H,5-6,9,12-18H2,1H3
• InChIKey: XTVWHUDOMAOEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5721475
• LogD (pH = 7.4): 3.13096
• Log P: 3.3972976
• Molar Refractivity: 121.9621 cm^3
• Polarizability: 47.851364 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -3.73
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 9