3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 549735
• Molecular Formular: C22H23N3O4S
• Molecular Mass: 425.50072
• Monoisotopic Mass: 425.14092723
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CC(=O)Nc2cc(ccc2OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC(=O)N1CCCC1c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C22H23N3O4S/c1-28-14-9-10-18(29-2)16(12-14)23-20(26)13-21(27)25-11-5-7-17(25)22-24-15-6-3-4-8-19(15)30-22/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,23,26)
• InChIKey: QBSDGCZYHOIFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• Synonyms: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.941449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9838276
• LogD (pH = 7.4): 2.9838583
• Log P: 2.983871
• Molar Refractivity: 114.1037 cm^3
• Polarizability: 44.830257 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -4.01
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6