5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxamide

• ChemBase ID: 568741
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-24-10-12-25(13-11-24)16-20-8-9-21(27-20)22(26)23-15-17-6-7-18-4-2-3-5-19(18)14-17/h6-9,14H,2-5,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: MNJINRQMWLLBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxamide
• Synonyms: 5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79819685
• LogD (pH = 7.4): 2.507531
• Log P: 2.9930537
• Molar Refractivity: 108.9891 cm^3
• Polarizability: 41.316303 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5