2-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 426694
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H18N4O3S/c1-17(2,21-14(22)13-4-3-7-25-13)15(23)18-9-10-5-6-11-12(8-10)20-16(24)19-11/h3-8H,9H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)
• InChIKey: KRMMIAVBRZRWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-oxo-2-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]amino}ethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688492
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.753327
• LogD (pH = 7.4): 1.753325
• Log P: 1.7533271
• Molar Refractivity: 97.4831 cm^3
• Polarizability: 35.346863 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.33
• LOG S: -2.95
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 5