3-{2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 644869
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]c2c(n1)c(C)ccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H19N5O3/c1-10-4-2-5-11-15(10)20-16(19-11)12-6-3-7-21(12)14(24)9-22-13(23)8-18-17(22)25/h2,4-5,12H,3,6-9H2,1H3,(H,18,25)(H,19,20)
• InChIKey: VIXNOYSWUAEQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[2-(4-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.649767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09380101
• LogD (pH = 7.4): 0.10362526
• Log P: 0.10692132
• Molar Refractivity: 88.8206 cm^3
• Polarizability: 35.1742 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.24
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3