2-({2-[(2,5-dimethylphenyl)carbamoyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 390451
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: N(c1nccs1)C(=O)C(NCCC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-4-5-12(2)14(10-11)20-15(22)6-7-18-13(3)16(23)21-17-19-8-9-24-17/h4-5,8-10,13,18H,6-7H2,1-3H3,(H,20,22)(H,19,21,23)
• InChIKey: YZMBVMBKGBSTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2,5-dimethylphenyl)carbamoyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-({2-[(2,5-dimethylphenyl)carbamoyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-({3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}amino)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586088
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5453004
• LogD (pH = 7.4): 2.256305
• Log P: 2.8073545
• Molar Refractivity: 97.3746 cm^3
• Polarizability: 36.22657 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.9
• LOG S: -3.35
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7