2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 433150
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C1(=O)N(c2c(C(=O)NCC3OCCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCC1CCCO1
• InChI: InChI=1S/C16H19N3O4/c20-14-7-8-19(16(22)18-14)13-6-2-1-5-12(13)15(21)17-10-11-4-3-9-23-11/h1-2,5-6,11H,3-4,7-10H2,(H,17,21)(H,18,20,22)
• InChIKey: ZNGNTCJWDCGRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 2-(2,4-dioxotetrahydro-1(2H)-pyrimidinyl)-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16133104
• LogD (pH = 7.4): 0.16125108
• Log P: 0.16133218
• Molar Refractivity: 82.6496 cm^3
• Polarizability: 31.452139 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: 0.38
• LOG S: -3.45
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4