N-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide

• ChemBase ID: 449618
• Molecular Formular: C29H29N5O3S
• Molecular Mass: 527.63726
• Monoisotopic Mass: 527.19911081
• SMILES: c1(N2CCN(Cc3cc(c4sccc4)ccc3OCC(=O)Nc3cc4c(cc3)COC4)CC2)ncccn1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)COc1ccc(cc1CN1CCN(CC1)c1ncccn1)c1cccs1
• InChI: InChI=1S/C29H29N5O3S/c35-28(32-25-6-4-22-18-36-19-24(22)16-25)20-37-26-7-5-21(27-3-1-14-38-27)15-23(26)17-33-10-12-34(13-11-33)29-30-8-2-9-31-29/h1-9,14-16H,10-13,17-20H2,(H,32,35)
• InChIKey: YFCKFBHZMXMGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-2-[2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.534791
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7400784
• LogD (pH = 7.4): 4.078828
• Log P: 4.2141495
• Molar Refractivity: 150.7325 cm^3
• Polarizability: 57.655746 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.76
• LOG S: -6.25
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 8