N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 523098
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C(=O)(N(Cc1sccc1)CCOC)c1cc2nc[nH]c2cc1
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc[nH]2)Cc1cccs1
• InChI: InChI=1S/C16H17N3O2S/c1-21-7-6-19(10-13-3-2-8-22-13)16(20)12-4-5-14-15(9-12)18-11-17-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,17,18)
• InChIKey: XDUGZUIGFDKZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2-methoxyethyl)-N-(2-thienylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.053911
• LogD (pH = 7.4): 2.146498
• Log P: 2.1478753
• Molar Refractivity: 86.3863 cm^3
• Polarizability: 33.779327 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.51
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6