2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

• ChemBase ID: 503793
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C1(=O)N(c2c(C(=O)NCC3CN(CCOC3)C)cccc2)CCC(=O)N1
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O4/c1-21-8-9-26-12-13(11-21)10-19-17(24)14-4-2-3-5-15(14)22-7-6-16(23)20-18(22)25/h2-5,13H,6-12H2,1H3,(H,19,24)(H,20,23,25)
• InChIKey: PSYWDRMDASRTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9754312
• LogD (pH = 7.4): -1.2028943
• Log P: -0.40332693
• Molar Refractivity: 96.0459 cm^3
• Polarizability: 36.642338 Å^3
• Polar Surface Area: 90.98 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: -1.13
• LOG S: -2.17
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4