1-benzyl-2-methyl-5-(2-methylpropanamido)-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 404870
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(c2c(C(=O)NCC=C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C23H26N4O2/c1-5-11-24-23(29)19-12-18(26-22(28)15(2)3)13-20-21(19)27(16(4)25-20)14-17-9-7-6-8-10-17/h5-10,12-13,15H,1,11,14H2,2-4H3,(H,24,29)(H,26,28)
• InChIKey: XSPLFRAFEYBQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-(prop-2-en-1-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-allyl-1-benzyl-5-(isobutyrylamino)-2-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.39655
• LogD (pH = 7.4): 3.6138115
• Log P: 3.6175165
• Molar Refractivity: 116.1207 cm^3
• Polarizability: 44.455677 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -5.25
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6