2-(1H-1,3-benzodiazol-1-yl)-N-(cyclohex-1-en-1-ylmethyl)propanamide

• ChemBase ID: 589373
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCC1=CCCCC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCC1=CCCCC1
• InChI: InChI=1S/C17H21N3O/c1-13(17(21)18-11-14-7-3-2-4-8-14)20-12-19-15-9-5-6-10-16(15)20/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,18,21)
• InChIKey: GFXAIAGWUFKPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4685242
• LogD (pH = 7.4): 2.7282138
• Log P: 2.7333186
• Molar Refractivity: 83.6806 cm^3
• Polarizability: 33.32186 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.0
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4