1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase ID: 747580
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C19H23N5O4/c1-11-8-17(25)28-16-7-12(2)15(9-14(11)16)22-19(26)21-13(3)18-23-20-10-24(18)5-6-27-4/h7-10,13H,5-6H2,1-4H3,(H2,21,22,26)
• InChIKey: QSMFDQMWKUBZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC Traditional name: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1880916
• LogD (pH = 7.4): 1.1881977
• Log P: 1.1881992
• Molar Refractivity: 106.8529 cm^3
• Polarizability: 38.887276 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -3.27
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 6