1-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 766068
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(=O)n(C2=CCN(C(=O)c3c(NCC=C)cccc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-2-13-23-18-8-4-3-7-17(18)21(27)25-14-11-16(12-15-25)26-20-10-6-5-9-19(20)24-22(26)28/h2-11,23H,1,12-15H2,(H,24,28)
• InChIKey: LTQBWGGZHIAHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[2-(prop-2-en-1-ylamino)benzoyl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[2-(allylamino)benzoyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0482194
• LogD (pH = 7.4): 3.0487478
• Log P: 3.0487564
• Molar Refractivity: 114.243 cm^3
• Polarizability: 40.844185 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.37
• LOG S: -3.96
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5