3-chloro-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 316584
• Molecular Formular: C20H18ClN3O2S
• Molecular Mass: 399.89382
• Monoisotopic Mass: 399.08082551
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2c(ccs2)Cl)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C20H18ClN3O2S/c1-11-8-12(2)24-19(23-11)15-5-3-4-13-9-14(26-17(13)15)10-22-20(25)18-16(21)6-7-27-18/h3-8,14H,9-10H2,1-2H3,(H,22,25)
• InChIKey: WQNLZRUZCBDYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• Synonyms: 3-chloro-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.952156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9785335
• LogD (pH = 7.4): 3.9792933
• Log P: 3.9793043
• Molar Refractivity: 116.5182 cm^3
• Polarizability: 40.826504 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -6.19
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4