N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide

• ChemBase ID: 525143
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O5/c1-18(15(21)9-19-14(20)6-7-17-16(19)22)8-11-10-23-12-4-2-3-5-13(12)24-11/h2-5,11H,6-10H2,1H3,(H,17,22)
• InChIKey: JWCHXOBAXMMDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49651837
• LogD (pH = 7.4): -0.49651936
• Log P: -0.49651837
• Molar Refractivity: 83.059 cm^3
• Polarizability: 32.380722 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.33
• LOG S: -1.8
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4