4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 420745
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1c(noc1C1CCC1)CN(Cc1c2c(oc(=O)c1)cc(c(c2)C)C)CC
• Canonical SMILES: CCN(Cc1cc(=O)oc2c1cc(C)c(c2)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H25N3O3/c1-4-24(12-19-22-21(27-23-19)15-6-5-7-15)11-16-10-20(25)26-18-9-14(3)13(2)8-17(16)18/h8-10,15H,4-7,11-12H2,1-3H3
• InChIKey: VCJPSCHSHUJNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)-6,7-dimethylchromen-2-one
• Synonyms: 4-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9387088
• LogD (pH = 7.4): 4.1376696
• Log P: 4.1408997
• Molar Refractivity: 105.3434 cm^3
• Polarizability: 39.383045 Å^3
• Polar Surface Area: 68.46 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: 3.12
• LOG S: -3.53
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 6