N-[2-(1H-imidazol-4-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase ID: 400269
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c(c[nH]c1)CCNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NCCc1c[nH]cn1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-2-18(19(23)21-10-9-16-12-20-13-22-16)24-17-8-7-14-5-3-4-6-15(14)11-17/h7-8,11-13,18H,2-6,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ICCAZVSABCTOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.38922
• LogD (pH = 7.4): 3.126293
• Log P: 3.17832
• Molar Refractivity: 93.5694 cm^3
• Polarizability: 36.149788 Å^3
• Polar Surface Area: 67.01 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: 2.93
• LOG S: -4.09
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7