N-(1-benzothiophen-5-ylmethyl)-3-methoxypyridine-2-carboxamide

• ChemBase ID: 510339
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: c1(C(=O)NCc2cc3c(scc3)cc2)ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H14N2O2S/c1-20-13-3-2-7-17-15(13)16(19)18-10-11-4-5-14-12(9-11)6-8-21-14/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: VMLWQRWROMOXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-3-methoxypyridine-2-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-3-methoxypyridine-2-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-3-methoxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6585479
• LogD (pH = 7.4): 2.6585662
• Log P: 2.6585667
• Molar Refractivity: 81.9201 cm^3
• Polarizability: 32.380157 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -5.03
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4