7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 566632
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(Cc1sccc1)C)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C25H26N4O3S/c1-28(15-20-9-6-12-33-20)25(31)19-13-21-24(22(14-19)27-23(30)16-32-2)29(17-26-21)11-10-18-7-4-3-5-8-18/h3-9,12-14,17H,10-11,15-16H2,1-2H3,(H,27,30)
• InChIKey: VWFVADODOZZHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-N-(2-thienylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4127595
• LogD (pH = 7.4): 3.4940462
• Log P: 3.4952502
• Molar Refractivity: 130.9235 cm^3
• Polarizability: 49.94066 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -5.55
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8