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

• ChemBase ID: 491575
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)Cc1nonc1C
• InChI: InChI=1S/C17H19N3O3/c1-10-5-14-13(7-17(21)22-16(14)6-11(10)2)8-20(4)9-15-12(3)18-23-19-15/h5-7H,8-9H2,1-4H3
• InChIKey: XKINGGCOZCRZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5389017
• LogD (pH = 7.4): 2.0510705
• Log P: 2.0637329
• Molar Refractivity: 88.467 cm^3
• Polarizability: 32.759407 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -2.36
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 4