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

• ChemBase ID: 581760
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(c1sccc1)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC(c1cccs1)O
• InChI: InChI=1S/C16H18N2O3S/c1-21-16-11(8-10-4-2-5-12(10)18-16)15(20)17-9-13(19)14-6-3-7-22-14/h3,6-8,13,19H,2,4-5,9H2,1H3,(H,17,20)
• InChIKey: DTDGSTYRFCSPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.213491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1547518
• LogD (pH = 7.4): 2.1552896
• Log P: 2.155297
• Molar Refractivity: 84.5753 cm^3
• Polarizability: 32.025658 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.63
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5