2-(dimethylamino)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 322780
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)c(ccc3)C)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1[nH]c2c(n1)cccc2C
• InChI: InChI=1S/C22H26N4O/c1-15-8-7-11-18-20(15)24-19(23-18)14-26(4)21(27)22(25(2)3)12-16-9-5-6-10-17(16)13-22/h5-11H,12-14H2,1-4H3,(H,23,24)
• InChIKey: JQCRGVXBARBJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(dimethylamino)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.853985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6113112
• LogD (pH = 7.4): 2.6847706
• Log P: 3.2468185
• Molar Refractivity: 107.9668 cm^3
• Polarizability: 42.77633 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -3.21
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3