1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 784203
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12C(=O)CC(Oc1ccc(NC(=O)NCCCn1nncc1)c2)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C18H23N5O3/c1-3-18(2)12-15(24)14-11-13(5-6-16(14)26-18)21-17(25)19-7-4-9-23-10-8-20-22-23/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H2,19,21,25)
• InChIKey: NRRNUGXVCNICGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.567736
• LogD (pH = 7.4): 1.5677434
• Log P: 1.5677437
• Molar Refractivity: 109.2965 cm^3
• Polarizability: 36.64328 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -3.89
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6