methyl 2-[(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazol-7-yl)formamido]acetate

• ChemBase ID: 659029
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(nc2c(c(C(=O)NCC(=O)OC)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC(=O)OC)C)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O4/c1-4-19(27)24-15-11-16(22(29)23-13-20(28)30-3)21-17(12-15)25-18(26(21)2)10-14-8-6-5-7-9-14/h5-9,11-12H,4,10,13H2,1-3H3,(H,23,29)(H,24,27)
• InChIKey: NLHBEQQLQLOEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazol-7-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(2-benzyl-3-methyl-6-propanamido-1,3-benzodiazol-4-yl)formamido]acetate
• Synonyms: methyl N-{[2-benzyl-1-methyl-5-(propionylamino)-1H-benzimidazol-7-yl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9704359
• LogD (pH = 7.4): 2.0754898
• Log P: 2.0770245
• Molar Refractivity: 113.3465 cm^3
• Polarizability: 43.612366 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.87
• LOG S: -5.92
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6