N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase ID: 460458
• Molecular Formular: C26H29FN4O4
• Molecular Mass: 480.5312632
• Monoisotopic Mass: 480.21728365
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1ccccc1F
• InChI: InChI=1S/C26H29FN4O4/c1-16-11-20-21(12-17(16)2)29-22(28-20)15-30(3)23(32)13-26(18-7-5-6-8-19(18)27)14-24(33)31(25(26)34)9-10-35-4/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,28,29)
• InChIKey: ZVTWSOIGKXHMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.949429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.058374
• LogD (pH = 7.4): 2.4263349
• Log P: 2.4342124
• Molar Refractivity: 128.423 cm^3
• Polarizability: 50.143394 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -5.68
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 7