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

• ChemBase ID: 527280
• Molecular Formular: C29H29N5O2
• Molecular Mass: 479.57286
• Monoisotopic Mass: 479.23212519
• SMILES: c1(nc2c(c(C(=O)NCCc3c[nH]c4c3cccc4)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1c[nH]c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C29H29N5O2/c1-3-27(35)32-21-16-23(29(36)30-14-13-20-18-31-24-12-8-7-11-22(20)24)28-25(17-21)33-26(34(28)2)15-19-9-5-4-6-10-19/h4-12,16-18,31H,3,13-15H2,1-2H3,(H,30,36)(H,32,35)
• InChIKey: CUZJEJITRWBVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4253645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.456761
• LogD (pH = 7.4): 4.563481
• Log P: 4.5650434
• Molar Refractivity: 142.9469 cm^3
• Polarizability: 55.845284 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.95
• LOG S: -7.89
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 7