N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 717456
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc3c(non3)cc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H17N5O3/c1-11-2-4-13(9-16(11)23-7-6-19-18(23)25)17(24)20-10-12-3-5-14-15(8-12)22-26-21-14/h2-5,8-9H,6-7,10H2,1H3,(H,19,25)(H,20,24)
• InChIKey: FGBFQTILANYEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4558612
• LogD (pH = 7.4): 1.4558613
• Log P: 1.4558614
• Molar Refractivity: 95.347 cm^3
• Polarizability: 36.147263 Å^3
• Polar Surface Area: 100.36 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: 1.25
• LOG S: -2.83
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4