2-{[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 647574
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCC(=O)Nc1nccs1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C15H15N5O3S/c21-5-4-20-9-18-11-7-10(1-2-12(11)20)14(23)17-8-13(22)19-15-16-3-6-24-15/h1-3,6-7,9,21H,4-5,8H2,(H,17,23)(H,16,19,22)
• InChIKey: BXARNIVTPSEBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(2-hydroxyethyl)-1,3-benzodiazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 1-(2-hydroxyethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1H-benzimidazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.056610905
• LogD (pH = 7.4): 0.12155269
• Log P: 0.1227224
• Molar Refractivity: 89.1762 cm^3
• Polarizability: 34.02789 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.35
• LOG S: -3.33
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 6