7-chloro-N-[(6-hydroxypyrimidin-4-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 526081
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H14ClN3O3/c1-8-3-11-9(2)14(23-15(11)12(17)4-8)16(22)18-6-10-5-13(21)20-7-19-10/h3-5,7H,6H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: DGDZMXGVNRYPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-[(6-hydroxypyrimidin-4-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-N-[(6-hydroxypyrimidin-4-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-N-[(6-hydroxy-4-pyrimidinyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6828785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9308991
• LogD (pH = 7.4): 2.9308786
• Log P: 2.930901
• Molar Refractivity: 86.688 cm^3
• Polarizability: 33.254017 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3