5-{4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 527477
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1ccccc1)O)cc2
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)C/C=C/c1ccccc1)Cc1cscn1
• InChI: InChI=1S/C28H29N3O3S/c1-30(18-24-19-35-20-29-24)27(32)26-17-22-16-23(9-10-25(22)34-26)28(33)11-14-31(15-12-28)13-5-8-21-6-3-2-4-7-21/h2-10,16-17,19-20,33H,11-15,18H2,1H3/b8-5+
• InChIKey: TYMGYIOTJQGSDE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{4-hydroxy-1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63510233
• LogD (pH = 7.4): 2.4080658
• Log P: 3.3327143
• Molar Refractivity: 140.035 cm^3
• Polarizability: 54.166847 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -6.2
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7