3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 595388
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(NC(=O)CCNC(=O)C(c2cc(ccc2)C)N(C)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-5-4-6-13(11-12)15(21(2)3)16(23)18-8-7-14(22)20-17-19-9-10-24-17/h4-6,9-11,15H,7-8H2,1-3H3,(H,18,23)(H,19,20,22)
• InChIKey: CYINWSMASDRZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[(dimethylamino)(3-methylphenyl)acetyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17044742
• LogD (pH = 7.4): 1.7453003
• Log P: 2.0270777
• Molar Refractivity: 95.9337 cm^3
• Polarizability: 36.308605 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.72
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7