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

• ChemBase ID: 363029
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N(Cc1sccc1)C)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N(Cc1cccs1)C
• InChI: InChI=1S/C24H28N4O3S/c1-27(14-17-8-5-11-32-17)24(30)16-12-18-21(28(2)22(25-18)15-6-3-7-15)19(13-16)26-23(29)20-9-4-10-31-20/h5,8,11-13,15,20H,3-4,6-7,9-10,14H2,1-2H3,(H,26,29)
• InChIKey: CPFPAKVNDXJMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2958503
• LogD (pH = 7.4): 3.444951
• Log P: 3.4472992
• Molar Refractivity: 125.2831 cm^3
• Polarizability: 48.10402 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -6.39
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6