N-tert-butyl-2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 345292
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NC(C)(C)C)c2)C1CCC1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(cc2c1n(C)c(n2)C1CCC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H30N4O3/c1-22(2,3)25-20(27)14-11-15-18(26(4)19(23-15)13-7-5-8-13)16(12-14)24-21(28)17-9-6-10-29-17/h11-13,17H,5-10H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: BCZZXICTJRMHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-tert-butyl-2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(tert-butyl)-2-cyclobutyl-1-methyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.484661
• LogD (pH = 7.4): 2.6378043
• Log P: 2.6402283
• Molar Refractivity: 112.6895 cm^3
• Polarizability: 43.535072 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -5.82
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5