N-(2-hydroxyethyl)-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 478654
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCCN(C(=O)c1cc2CCCc2nc1OC)Cc1sccc1C
• InChI: InChI=1S/C18H22N2O3S/c1-12-6-9-24-16(12)11-20(7-8-21)18(22)14-10-13-4-3-5-15(13)19-17(14)23-2/h6,9-10,21H,3-5,7-8,11H2,1-2H3
• InChIKey: FQVSNRXJGODHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8320985
• LogD (pH = 7.4): 2.8326209
• Log P: 2.8326275
• Molar Refractivity: 94.843 cm^3
• Polarizability: 35.610443 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.09
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6