2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 708882
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: C(=O)(NC(C(=O)NCCC1OCCN(C1)C)(C)C)c1sccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-16(2,18-14(20)13-5-4-10-23-13)15(21)17-7-6-12-11-19(3)8-9-22-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: KUCKXRGMJKBLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-{[2-(4-methylmorpholin-2-yl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91734123
• LogD (pH = 7.4): 0.56734085
• Log P: 0.7765613
• Molar Refractivity: 90.5629 cm^3
• Polarizability: 34.835278 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.07
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6