5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 643027
• Molecular Formular: C25H27N5O3S
• Molecular Mass: 477.57858
• Monoisotopic Mass: 477.18346075
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NC(Cc1scnc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(Cc1cncs1)C)CCc1ccccc1
• InChI: InChI=1S/C25H27N5O3S/c1-17(10-20-13-26-16-34-20)28-25(32)21-11-19(29-23(31)14-33-2)12-22-24(21)30(15-27-22)9-8-18-6-4-3-5-7-18/h3-7,11-13,15-17H,8-10,14H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: XXNYYYOQUHKGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-[1-methyl-2-(1,3-thiazol-5-yl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7851396
• LogD (pH = 7.4): 2.85418
• Log P: 2.8551612
• Molar Refractivity: 133.4136 cm^3
• Polarizability: 50.9124 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.0
• LOG S: -5.16
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9