1-cyclopentyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 697107
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2cc3c(OCCO3)cc2)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1ncc([nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O3/c24-19-10-14(12-23(19)15-3-1-2-4-15)20-21-11-16(22-20)13-5-6-17-18(9-13)26-8-7-25-17/h5-6,9,11,14-15H,1-4,7-8,10,12H2,(H,21,22)
• InChIKey: USZDUZIGMZTTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0885397
• LogD (pH = 7.4): 1.6396397
• Log P: 1.6589658
• Molar Refractivity: 96.4346 cm^3
• Polarizability: 38.710426 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.69
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3