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

• ChemBase ID: 350364
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: C1(=O)N(c2c(C(=O)NCc3nc4c([nH]3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5O3/c25-17-9-10-24(19(27)23-17)15-8-4-1-5-12(15)18(26)20-11-16-21-13-6-2-3-7-14(13)22-16/h1-8H,9-11H2,(H,20,26)(H,21,22)(H,23,25,27)
• InChIKey: IPLQLZVLAICNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963763
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7008083
• LogD (pH = 7.4): 0.82467043
• Log P: 0.8266409
• Molar Refractivity: 97.245 cm^3
• Polarizability: 37.96039 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.5
• LOG S: -2.73
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4