N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 578090
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)c1scnc1
• Canonical SMILES: O=C(c1cncs1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C17H14N4O2S/c22-17(14-9-18-10-24-14)21-8-12-7-11-3-1-4-13(15(11)23-12)16-19-5-2-6-20-16/h1-6,9-10,12H,7-8H2,(H,21,22)
• InChIKey: XPSDJVZYBAHEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8304462
• LogD (pH = 7.4): 1.8304693
• Log P: 1.8304721
• Molar Refractivity: 100.633 cm^3
• Polarizability: 34.52937 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -4.28
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4