3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methyl-1H-1,3-benzodiazol-6-yl)benzamide

• ChemBase ID: 395565
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: n1c([nH]c2c1ccc(NC(=O)c1cc(CN3CC=CC3)ccc1)c2)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CC=CC1)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H20N4O/c1-14-21-18-8-7-17(12-19(18)22-14)23-20(25)16-6-4-5-15(11-16)13-24-9-2-3-10-24/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)(H,23,25)
• InChIKey: BVQISWRMWFPNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methyl-1H-1,3-benzodiazol-6-yl)benzamide
• IUPAC Traditional name: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(2-methyl-3H-1,3-benzodiazol-5-yl)benzamide
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methyl-1H-benzimidazol-6-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.31

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.449623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0618156
• LogD (pH = 7.4): 2.3650808
• Log P: 2.771541
• Molar Refractivity: 101.835 cm^3
• Polarizability: 38.809715 Å^3
• Polar Surface Area: 61.02 Å^2