2-benzyl-N,1-dimethyl-5-propanamido-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 599621
• Molecular Formular: C25H26N4O2S
• Molecular Mass: 446.56454
• Monoisotopic Mass: 446.17764709
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cccs1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2S/c1-4-23(30)26-18-14-20(25(31)28(2)16-19-11-8-12-32-19)24-21(15-18)27-22(29(24)3)13-17-9-6-5-7-10-17/h5-12,14-15H,4,13,16H2,1-3H3,(H,26,30)
• InChIKey: JTLOYFGHEYKLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N,1-dimethyl-5-propanamido-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N,3-dimethyl-6-propanamido-N-(thiophen-2-ylmethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N,1-dimethyl-5-(propionylamino)-N-(2-thienylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.210292
• LogD (pH = 7.4): 4.312687
• Log P: 4.3141775
• Molar Refractivity: 128.892 cm^3
• Polarizability: 49.24409 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -6.31
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6