N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 632596
• Molecular Formular: C26H31N5O4
• Molecular Mass: 477.55544
• Monoisotopic Mass: 477.2376045
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NCC1CC(=O)N(C1)CC
• InChI: InChI=1S/C26H31N5O4/c1-4-31-15-18(11-24(31)33)14-27-26(34)20-12-19(28-23(32)10-17-8-6-5-7-9-17)13-21-25(20)30(2)22(29-21)16-35-3/h5-9,12-13,18H,4,10-11,14-16H2,1-3H3,(H,27,34)(H,28,32)
• InChIKey: ZDRUDBQNEGFKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.223574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0587709
• LogD (pH = 7.4): 1.067677
• Log P: 1.0677925
• Molar Refractivity: 134.2627 cm^3
• Polarizability: 51.46315 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -4.83
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7