1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 595709
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)Cc1nc2c(s1)cccc2
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O2S/c1-27-18-9-6-16(7-10-18)14-23-13-12-17-8-11-22(26)25(17)15-21-24-19-4-2-3-5-20(19)28-21/h2-7,9-10,17,23H,8,11-15H2,1H3
• InChIKey: CXRAEBISACGUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(1,3-benzothiazol-2-ylmethyl)-5-{2-[(4-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28139895
• LogD (pH = 7.4): 0.74091
• Log P: 2.9040575
• Molar Refractivity: 110.5007 cm^3
• Polarizability: 44.47503 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7