N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase ID: 545177
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NCC1(CC1)Cn1cncc1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-2-20(27-19-8-7-17-5-3-4-6-18(17)13-19)21(26)24-14-22(9-10-22)15-25-12-11-23-16-25/h7-8,11-13,16,20H,2-6,9-10,14-15H2,1H3,(H,24,26)
• InChIKey: XNXLIFMJPLJPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1963277
• LogD (pH = 7.4): 3.6605773
• Log P: 3.728668
• Molar Refractivity: 105.5878 cm^3
• Polarizability: 40.946407 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -5.34
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8