2-{3-[({[2-(1H-imidazol-1-yl)phenyl]methyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide

• ChemBase ID: 679256
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(n2cncc2)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccccc1n1ccnc1
• InChI: InChI=1S/C22H23N5O/c1-16-19(18-7-3-5-9-21(18)27(16)14-22(23)28)13-25-12-17-6-2-4-8-20(17)26-11-10-24-15-26/h2-11,15,25H,12-14H2,1H3,(H2,23,28)
• InChIKey: RNCUECNUXFTKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[({[2-(1H-imidazol-1-yl)phenyl]methyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[({[2-(imidazol-1-yl)phenyl]methyl}amino)methyl]-2-methylindol-1-yl}acetamide
• Synonyms: 2-[3-({[2-(1H-imidazol-1-yl)benzyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.32446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4082783
• LogD (pH = 7.4): 0.21313277
• Log P: 2.2122724
• Molar Refractivity: 120.9067 cm^3
• Polarizability: 44.123714 Å^3
• Polar Surface Area: 77.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.6
• Polar Surface Area: 77.87 Å^2
• Rotatable Bonds: 7