5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 706840
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-2-5-15-11-16(20-23-15)18(21)19-12-13-8-9-22-17-7-4-3-6-14(17)10-13/h3-4,6-7,11,13H,2,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: VVIYIBJIGXYKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.156082
• LogD (pH = 7.4): 3.156078
• Log P: 3.156082
• Molar Refractivity: 88.5496 cm^3
• Polarizability: 33.359493 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.06
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5