4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase ID: 324750
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCn2nncc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H20N6O2/c1-12-3-4-13(11-14(12)22-10-6-18-16(22)24)15(23)17-5-2-8-21-9-7-19-20-21/h3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,23)(H,18,24)
• InChIKey: DNQKVWOWZBSPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• Synonyms: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29002255
• LogD (pH = 7.4): 0.2900303
• Log P: 0.29003042
• Molar Refractivity: 100.8724 cm^3
• Polarizability: 33.15549 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.57
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6