N-(2-methoxyethyl)-5,6-dimethyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 762250
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: c1(C(=O)N(Cc2cscc2)CCOC)cc(c(nc1)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(c(c1)C)C)Cc1cscc1
• InChI: InChI=1S/C16H20N2O2S/c1-12-8-15(9-17-13(12)2)16(19)18(5-6-20-3)10-14-4-7-21-11-14/h4,7-9,11H,5-6,10H2,1-3H3
• InChIKey: TTXCCPRMZNREQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5,6-dimethyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-5,6-dimethyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-5,6-dimethyl-N-(3-thienylmethyl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -2.85

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0813553
• LogD (pH = 7.4): 2.1552613
• Log P: 2.156297
• Molar Refractivity: 85.1675 cm^3
• Polarizability: 32.103966 Å^3
• Polar Surface Area: 42.43 Å^2