2-(1H-1,3-benzodiazol-1-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide

• ChemBase ID: 439326
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCC1=CCCCC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCC1=CCCCC1
• InChI: InChI=1S/C18H23N3O/c1-14(21-13-20-16-9-5-6-10-17(16)21)18(22)19-12-11-15-7-3-2-4-8-15/h5-7,9-10,13-14H,2-4,8,11-12H2,1H3,(H,19,22)
• InChIKey: WQOMDKMGMWLQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-(2-cyclohex-1-en-1-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.643735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7571847
• LogD (pH = 7.4): 3.016875
• Log P: 3.0219798
• Molar Refractivity: 88.4356 cm^3
• Polarizability: 35.16776 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.5
• LOG S: -4.36
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5