1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 374229
• Molecular Formular: C22H25ClN4O2
• Molecular Mass: 412.9125
• Monoisotopic Mass: 412.16660374
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C22H25ClN4O2/c1-29-18-4-2-3-15(11-18)13-24-10-9-17-6-8-22(28)27(17)14-21-25-19-7-5-16(23)12-20(19)26-21/h2-5,7,11-12,17,24H,6,8-10,13-14H2,1H3,(H,25,26)
• InChIKey: IGQVLXGDVLGBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-{2-[(3-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.118335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6341446
• LogD (pH = 7.4): 0.5496037
• Log P: 2.498397
• Molar Refractivity: 113.1453 cm^3
• Polarizability: 45.354767 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -3.43
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7