5-acetyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 692056
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2ccncc2)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1csc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C21H20N2O3S/c1-15(24)20-11-18(14-27-20)21(25)23(12-16-7-9-22-10-8-16)13-17-5-3-4-6-19(17)26-2/h3-11,14H,12-13H2,1-2H3
• InChIKey: CFKRXPUKGAQTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-(2-methoxybenzyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763156
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7057724
• LogD (pH = 7.4): 2.8137503
• Log P: 2.8153696
• Molar Refractivity: 105.754 cm^3
• Polarizability: 40.06677 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -2.48
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7