N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 387124
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-4-7-16(8-5-13)23-20(27)12-19(26)22-11-10-18-24-17-9-6-14(2)15(3)21(17)25-18/h4-9H,10-12H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: PYLWVXOLLFTZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.335558
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.709026
• LogD (pH = 7.4): 3.3581629
• Log P: 3.3810928
• Molar Refractivity: 106.6571 cm^3
• Polarizability: 41.14506 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.95
• LOG S: -4.37
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6