N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 772168
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N5O3/c1-10-5-6-12-16(11(10)2)21-13(20-12)4-3-7-18-14(23)9-22-15(24)8-19-17(22)25/h5-6H,3-4,7-9H2,1-2H3,(H,18,23)(H,19,25)(H,20,21)
• InChIKey: BUACPDCECDAJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.793683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.35936806
• LogD (pH = 7.4): 0.28225294
• Log P: 0.30458683
• Molar Refractivity: 91.1332 cm^3
• Polarizability: 35.818233 Å^3
• Polar Surface Area: 107.19 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: 0.34
• LOG S: -3.3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6