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

• ChemBase ID: 795513
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCNC(=O)CC1)C)OC
• InChI: InChI=1S/C18H23N3O4/c1-12-15(11-21-8-6-17(22)19-7-9-21)20-18(25-12)14-10-13(23-2)4-5-16(14)24-3/h4-5,10H,6-9,11H2,1-3H3,(H,19,22)
• InChIKey: JRMQUGPAVRDQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8288587
• LogD (pH = 7.4): 0.619932
• Log P: 0.8071995
• Molar Refractivity: 103.4995 cm^3
• Polarizability: 36.456043 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: 0.65
• LOG S: -2.27
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5