N-(1,3-benzothiazol-2-yl)-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 439703
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CCN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H20N4OS/c24-18(22-19-21-15-7-1-2-9-17(15)25-19)10-13-23-12-5-8-16(23)14-6-3-4-11-20-14/h1-4,6-7,9,11,16H,5,8,10,12-13H2,(H,21,22,24)
• InChIKey: WDIVXVZTUPZPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propanamide
• Synonyms: N-1,3-benzothiazol-2-yl-3-(2-pyridin-2-ylpyrrolidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.720702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4792254
• LogD (pH = 7.4): 3.0706987
• Log P: 3.3699696
• Molar Refractivity: 98.8132 cm^3
• Polarizability: 39.213882 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.06
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5