2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-methyloxolan-2-yl)methyl]benzamide

• ChemBase ID: 840342
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C1(=O)N(c2c(C(=O)NCC3(OCCC3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCC1(C)CCCO1
• InChI: InChI=1S/C17H21N3O4/c1-17(8-4-10-24-17)11-18-15(22)12-5-2-3-6-13(12)20-9-7-14(21)19-16(20)23/h2-3,5-6H,4,7-11H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: HSLFNJGTWCPJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-methyloxolan-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-methyloxolan-2-yl)methyl]benzamide
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(2-methyltetrahydrofuran-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4419077
• LogD (pH = 7.4): 0.44182774
• Log P: 0.44190884
• Molar Refractivity: 87.2878 cm^3
• Polarizability: 33.28172 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.39
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4