3-(1H-1,3-benzodiazol-2-yl)-N-(1-cyclobutanecarbonylazepan-3-yl)propanamide

• ChemBase ID: 374228
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)C2CCC2)CC(NC(=O)CCc2nc3c([nH]2)cccc3)CCCC1
• Canonical SMILES: O=C(NC1CCCCN(C1)C(=O)C1CCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N4O2/c26-20(12-11-19-23-17-9-1-2-10-18(17)24-19)22-16-8-3-4-13-25(14-16)21(27)15-6-5-7-15/h1-2,9-10,15-16H,3-8,11-14H2,(H,22,26)(H,23,24)
• InChIKey: YLLKMYNKARUYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-(1-cyclobutanecarbonylazepan-3-yl)propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-(1-cyclobutanecarbonylazepan-3-yl)propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[1-(cyclobutylcarbonyl)azepan-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7705053
• LogD (pH = 7.4): 2.0002003
• Log P: 2.004202
• Molar Refractivity: 103.1241 cm^3
• Polarizability: 41.383633 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.52
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5