N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]acetamide

• ChemBase ID: 338039
• Molecular Formular: C32H30N4O3S
• Molecular Mass: 550.6706
• Monoisotopic Mass: 550.20386184
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NCCc2nc3c([nH]2)cccc3)cc1)CN(Cc1cocc1)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(Cc1cocc1)C)c1csc2c1cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C32H30N4O3S/c1-36(17-22-13-15-38-19-22)18-24-16-23(26-21-40-30-9-5-2-6-25(26)30)10-11-29(24)39-20-32(37)33-14-12-31-34-27-7-3-4-8-28(27)35-31/h2-11,13,15-16,19,21H,12,14,17-18,20H2,1H3,(H,33,37)(H,34,35)
• InChIKey: JRQFTBZORWNDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]acetamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]acetamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.240947
• LogD (pH = 7.4): 5.0567513
• Log P: 5.3605676
• Molar Refractivity: 157.0192 cm^3
• Polarizability: 64.16666 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.67
• LOG S: -6.65
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 11