1-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 635381
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H17N3O2/c1-11-6-8-17(9-7-11)14(19)10-18-13-5-3-2-4-12(13)16-15(18)20/h2-6H,7-10H2,1H3,(H,16,20)
• InChIKey: OPOQKYHJGMNINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1965147
• LogD (pH = 7.4): 1.1965134
• Log P: 1.1965147
• Molar Refractivity: 78.1975 cm^3
• Polarizability: 28.736553 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.91
• LOG S: -2.81
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 2