N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 713945
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: COCC(N(C(=O)C(NC(=O)c1cccs1)(C)C)C)c1ccccn1
• InChI: InChI=1S/C18H23N3O3S/c1-18(2,20-16(22)15-9-7-11-25-15)17(23)21(3)14(12-24-4)13-8-5-6-10-19-13/h5-11,14H,12H2,1-4H3,(H,20,22)
• InChIKey: JRNMKSCLPRVESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-{2-[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8212658
• LogD (pH = 7.4): 1.8334619
• Log P: 1.8336198
• Molar Refractivity: 96.5527 cm^3
• Polarizability: 37.192078 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -1.6
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7