N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase ID: 362171
• Molecular Formular: C24H26F2N4O3
• Molecular Mass: 456.4850464
• Monoisotopic Mass: 456.19729715
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(Cc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C24H26F2N4O3/c1-30(14-21-27-18-6-4-16(25)12-19(18)28-21)23(32)8-10-24(9-7-22(31)29-24)13-15-3-5-17(26)20(11-15)33-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,28)(H,29,31)
• InChIKey: QZMOZYTYHRRURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.067368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1229672
• LogD (pH = 7.4): 2.2703943
• Log P: 2.272758
• Molar Refractivity: 118.086 cm^3
• Polarizability: 46.214516 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.8
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7