2-cyclobutyl-N-(furan-2-ylmethyl)-N,1-dimethyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 554250
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N(Cc1occc1)C)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N(Cc1ccco1)C
• InChI: InChI=1S/C24H28N4O4/c1-27(14-17-8-4-10-31-17)24(30)16-12-18-21(28(2)22(25-18)15-6-3-7-15)19(13-16)26-23(29)20-9-5-11-32-20/h4,8,10,12-13,15,20H,3,5-7,9,11,14H2,1-2H3,(H,26,29)
• InChIKey: QUIACTAWRUAZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.443456
• LogD (pH = 7.4): 2.5923207
• Log P: 2.5946643
• Molar Refractivity: 120.7841 cm^3
• Polarizability: 46.319107 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -5.75
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6