1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 459108
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(=O)NCC1C)OC
• InChI: InChI=1S/C19H25N3O4/c1-12-10-20-18(23)7-8-22(12)11-16-13(2)26-19(21-16)15-9-14(24-3)5-6-17(15)25-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,23)
• InChIKey: WHPJHUMCBMYUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66072553
• LogD (pH = 7.4): 0.92812645
• Log P: 1.2237744
• Molar Refractivity: 107.9183 cm^3
• Polarizability: 38.293488 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5