1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 421954
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-29-19-6-4-5-17(15-19)16-24-13-11-18-9-10-23(28)27(18)14-12-22-25-20-7-2-3-8-21(20)26-22/h2-8,15,18,24H,9-14,16H2,1H3,(H,25,26)
• InChIKey: KYUQHAFDAKWWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-[2-(1H-benzimidazol-2-yl)ethyl]-5-{2-[(3-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.807887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.116327
• LogD (pH = 7.4): 0.18040858
• Log P: 2.2871025
• Molar Refractivity: 113.0399 cm^3
• Polarizability: 45.35179 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.22
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8