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

• ChemBase ID: 450067
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1(c(nc2c1c(C(=O)NC1CCOC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1CCOC1)C)C1CCC1
• InChI: InChI=1S/C20H26N4O4/c1-24-18-15(20(26)22-13-6-7-28-10-13)8-14(21-17(25)11-27-2)9-16(18)23-19(24)12-4-3-5-12/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: IBJCIEHBNUCLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73054135
• LogD (pH = 7.4): 0.86764586
• Log P: 0.8697412
• Molar Refractivity: 105.2077 cm^3
• Polarizability: 40.565952 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -4.59
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5