N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 332037
• Molecular Formular: C20H15ClFN3O4
• Molecular Mass: 415.8022032
• Monoisotopic Mass: 415.07351188
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C20H15ClFN3O4/c1-25(10-19-23-15-4-2-3-5-18(15)28-19)20(26)16-9-13(29-24-16)11-27-17-7-6-12(22)8-14(17)21/h2-9H,10-11H2,1H3
• InChIKey: UYCTVFHZDJAZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3994424
• LogD (pH = 7.4): 3.3994427
• Log P: 3.3994427
• Molar Refractivity: 102.579 cm^3
• Polarizability: 39.691967 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -4.68
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 6