1-methyl-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 540332
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-19-8-5-9-20(11-10-19)17(21)15-12-23-16(18-15)13-22-14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11,13H2,1H3
• InChIKey: XDXZLZWQVKDSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepane
• Synonyms: 1-methyl-4-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.856726
• LogD (pH = 7.4): 0.7853395
• Log P: 1.1460276
• Molar Refractivity: 86.5855 cm^3
• Polarizability: 33.12155 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.9
• LOG S: -0.98