2-benzyl-N-[2-(furan-2-yl)ethyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 366689
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c1(nc2c(c(C(=O)NCCc3occc3)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccco1)C)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-3-23(30)27-18-15-20(25(31)26-12-11-19-10-7-13-32-19)24-21(16-18)28-22(29(24)2)14-17-8-5-4-6-9-17/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: ODSCFFMSIHKEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[2-(furan-2-yl)ethyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[2-(furan-2-yl)ethyl]-3-methyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[2-(2-furyl)ethyl]-1-methyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1895547
• LogD (pH = 7.4): 3.2962642
• Log P: 3.2978268
• Molar Refractivity: 124.3617 cm^3
• Polarizability: 47.45779 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.14
• LOG S: -6.53
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 7