N-cyclopropyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 834347
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(C1CC1)Cc1nccs1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c21-15(19(11-5-6-11)9-14-17-7-8-23-14)10-20-13-4-2-1-3-12(13)18-16(20)22/h1-4,7-8,11H,5-6,9-10H2,(H,18,22)
• InChIKey: WHCWLUWVRAARRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-cyclopropyl-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.230605
• LogD (pH = 7.4): 1.2307947
• Log P: 1.2307985
• Molar Refractivity: 87.1701 cm^3
• Polarizability: 32.712925 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.07
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5