2-[(2-fluorophenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 700563
• Molecular Formular: C24H28FN3O3
• Molecular Mass: 425.4958232
• Monoisotopic Mass: 425.21146999
• SMILES: n1c(oc2c1ccc(C(=O)N(CCCCN1CCOCC1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)CCCCN1CCOCC1
• InChI: InChI=1S/C24H28FN3O3/c1-27(10-4-5-11-28-12-14-30-15-13-28)24(29)19-8-9-21-22(16-19)31-23(26-21)17-18-6-2-3-7-20(18)25/h2-3,6-9,16H,4-5,10-15,17H2,1H3
• InChIKey: MWXNMBGSIXIMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-methyl-N-[4-(4-morpholinyl)butyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2702801
• LogD (pH = 7.4): 2.8290935
• Log P: 3.0954309
• Molar Refractivity: 117.5775 cm^3
• Polarizability: 45.732487 Å^3
• Polar Surface Area: 58.81 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: 2.69
• LOG S: -3.34
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8