2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase ID: 786047
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CN1C(=O)CCNC1=O)CC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-13(2)10-20(11-14-5-4-6-15(9-14)25-3)17(23)12-21-16(22)7-8-19-18(21)24/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,19,24)
• InChIKey: SIICJSOYUPWBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• Synonyms: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-isobutyl-N-(3-methoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9399662
• LogD (pH = 7.4): 0.9399658
• Log P: 0.9399662
• Molar Refractivity: 93.1624 cm^3
• Polarizability: 36.03407 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.29
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7