3-(1H-indol-3-yl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase ID: 855685
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1(c(ncc1)CNC(=O)CCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(NCc1nccn1C(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-13(2)22-10-9-19-17(22)12-21-18(23)8-7-14-11-20-16-6-4-3-5-15(14)16/h3-6,9-11,13,20H,7-8,12H2,1-2H3,(H,21,23)
• InChIKey: FOOBGHSMPBHAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-[(1-isopropylimidazol-2-yl)methyl]propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7241781
• LogD (pH = 7.4): 2.2313745
• Log P: 2.2472868
• Molar Refractivity: 90.7305 cm^3
• Polarizability: 35.969517 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.72
• LOG S: -2.93
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6