2-(2,4-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide

• ChemBase ID: 436255
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: C1(=O)N(c2c(C(=O)N([C@@H]3[C@@H](O)COC3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCN(C(=O)c1ccccc1N1CCC(=O)NC1=O)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H21N3O5/c1-2-19(13-9-25-10-14(13)21)16(23)11-5-3-4-6-12(11)20-8-7-15(22)18-17(20)24/h3-6,13-14,21H,2,7-10H2,1H3,(H,18,22,24)/t13-,14-/m0/s1
• InChIKey: AZKMGLUHGXDFCP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.122926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46584228
• LogD (pH = 7.4): -0.46592242
• Log P: -0.46584117
• Molar Refractivity: 88.7474 cm^3
• Polarizability: 33.948147 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.15
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4