3-(2-methyl-1H-imidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

• ChemBase ID: 527681
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1(c(ncc1)C)CCC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)CCCC2)C)CCn1ccnc1C
• InChI: InChI=1S/C19H25N3O/c1-14(17-8-7-16-5-3-4-6-18(16)13-17)21-19(23)9-11-22-12-10-20-15(22)2/h7-8,10,12-14H,3-6,9,11H2,1-2H3,(H,21,23)
• InChIKey: WXMADHLEECUWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9140784
• LogD (pH = 7.4): 2.6828337
• Log P: 2.9265485
• Molar Refractivity: 92.3667 cm^3
• Polarizability: 35.39587 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.81
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5