N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide

• ChemBase ID: 339529
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1occc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)Cc1ccco1
• InChI: InChI=1S/C23H28N4O3/c1-15-11-18-19(12-16(15)2)25-20(24-18)14-27(3)22(29)7-9-23(8-6-21(28)26-23)13-17-5-4-10-30-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,24,25)(H,26,28)
• InChIKey: XRNNCEREXVKSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.943555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6275747
• LogD (pH = 7.4): 1.9955355
• Log P: 2.0034132
• Molar Refractivity: 113.7737 cm^3
• Polarizability: 44.726532 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.27
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 7