1-(2-methoxyethyl)-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazine

• ChemBase ID: 722498
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)CCOC
• InChI: InChI=1S/C20H28N2O3/c1-4-5-16-6-7-18-17(14-16)15(2)19(25-18)20(23)22-10-8-21(9-11-22)12-13-24-3/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: XTKFYGLQYKPKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazine
• Synonyms: 1-(2-methoxyethyl)-4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.070469
• LogD (pH = 7.4): 3.0202
• Log P: 3.0664868
• Molar Refractivity: 100.0264 cm^3
• Polarizability: 39.13786 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.02
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3