5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 599070
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1n(ncn1)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cn1c(=O)[nH]cc(c1=O)Cc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N5O4/c1-20-15(22)10(8-17-16(20)23)6-14-18-9-19-21(14)11-2-3-12-13(7-11)25-5-4-24-12/h2-3,7-9H,4-6H2,1H3,(H,17,23)
• InChIKey: JNYCFLUADQGMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.646286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1203151
• LogD (pH = 7.4): 0.120106265
• Log P: 0.12035011
• Molar Refractivity: 87.8377 cm^3
• Polarizability: 33.40278 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.34
• LOG S: -2.83
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3