N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 865855
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: C1(c2c(CC1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H17N3O/c19-15(17-8-7-12-9-16-10-18-12)14-6-5-11-3-1-2-4-13(11)14/h1-4,9-10,14H,5-8H2,(H,16,18)(H,17,19)
• InChIKey: FJQCSZOUINBKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100281
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.755797
• LogD (pH = 7.4): 1.4928702
• Log P: 1.5448971
• Molar Refractivity: 73.6426 cm^3
• Polarizability: 28.25813 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.97
• LOG S: -1.89
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4