1-{2-oxo-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 357485
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)Cn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-11(2)13-8-5-9-18(13)15(20)10-19-14-7-4-3-6-12(14)17-16(19)21/h3-8,11,13H,9-10H2,1-2H3,(H,17,21)
• InChIKey: PWLLPGLGRLARAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[2-(2-isopropyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[2-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9685625
• LogD (pH = 7.4): 1.9685612
• Log P: 1.9685626
• Molar Refractivity: 82.5749 cm^3
• Polarizability: 30.574947 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.17
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 3