N-(1-benzylpyrrolidin-3-yl)-2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 858291
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: n1(c(nc2c1c(C(=O)NC1CN(Cc3ccccc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1CCN(C1)Cc1ccccc1)C)C1CCC1
• InChI: InChI=1S/C27H33N5O3/c1-31-25-22(27(34)29-20-11-12-32(16-20)15-18-7-4-3-5-8-18)13-21(28-24(33)17-35-2)14-23(25)30-26(31)19-9-6-10-19/h3-5,7-8,13-14,19-20H,6,9-12,15-17H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: ZNIIKVKSPBIMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09076203
• LogD (pH = 7.4): 1.8129768
• Log P: 2.6598344
• Molar Refractivity: 136.7959 cm^3
• Polarizability: 52.81114 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.58
• LOG S: -5.63
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7