3-[(diethylamino)methyl]-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide

• ChemBase ID: 744774
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(NC(=O)c2cc(CN(CC)CC)ccc2)c2[nH]cnc2ccc1C
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1c(C)ccc2c1[nH]cn2)CC
• InChI: InChI=1S/C20H24N4O/c1-4-24(5-2)12-15-7-6-8-16(11-15)20(25)23-18-14(3)9-10-17-19(18)22-13-21-17/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: AFMHVGFWLCIYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diethylamino)methyl]-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide
• IUPAC Traditional name: 3-[(diethylamino)methyl]-N-(5-methyl-3H-1,3-benzodiazol-4-yl)benzamide
• Synonyms: 3-[(diethylamino)methyl]-N-(6-methyl-1H-benzimidazol-7-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10326574
• LogD (pH = 7.4): 2.092158
• Log P: 3.5198228
• Molar Refractivity: 103.5831 cm^3
• Polarizability: 39.788372 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.28
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6