2-ethyl-N-(1H-indol-2-ylmethyl)-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 315798
• Molecular Formular: C28H27N5O3
• Molecular Mass: 481.54568
• Monoisotopic Mass: 481.21138975
• SMILES: n1c(n(c2c1cc(C(=O)NCc1[nH]c3c(c1)cccc3)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H27N5O3/c1-4-25-31-22-14-18(27(34)29-16-19-13-17-9-5-7-11-21(17)30-19)15-23(26(22)33(25)2)32-28(35)20-10-6-8-12-24(20)36-3/h5-15,30H,4,16H2,1-3H3,(H,29,34)(H,32,35)
• InChIKey: RWPKHKNOLGVVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(1H-indol-2-ylmethyl)-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(1H-indol-2-ylmethyl)-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-ethyl-N-(1H-indol-2-ylmethyl)-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.425508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8456378
• LogD (pH = 7.4): 4.055012
• Log P: 4.0585465
• Molar Refractivity: 140.4812 cm^3
• Polarizability: 54.626667 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.76
• LOG S: -7.53
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 5