N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 852731
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCc1nc2c(s1)cccc2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-24-19-13(11-12-5-4-7-14(12)22-19)18(23)20-10-9-17-21-15-6-2-3-8-16(15)25-17/h2-3,6,8,11H,4-5,7,9-10H2,1H3,(H,20,23)
• InChIKey: ROZQPQNVINFUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3225098
• LogD (pH = 7.4): 3.3231473
• Log P: 3.3231559
• Molar Refractivity: 96.82 cm^3
• Polarizability: 37.99836 Å^3
• Polar Surface Area: 64.11 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: 4.12
• LOG S: -5.3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5