2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[3-(2-hydroxyphenyl)propyl]benzamide

• ChemBase ID: 449442
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C1(=O)N(c2c(C(=O)NCCCc3c(O)cccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCCc1ccccc1O
• InChI: InChI=1S/C20H21N3O4/c24-17-10-4-1-6-14(17)7-5-12-21-19(26)15-8-2-3-9-16(15)23-13-11-18(25)22-20(23)27/h1-4,6,8-10,24H,5,7,11-13H2,(H,21,26)(H,22,25,27)
• InChIKey: FLFGINSOFXOSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.362448
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8968214
• LogD (pH = 7.4): 1.8921989
• Log P: 1.8968809
• Molar Refractivity: 100.3444 cm^3
• Polarizability: 37.9521 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -2.58
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6