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

• ChemBase ID: 784940
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C18H19N3O2/c22-18(12-4-1-5-12)21-11-14-10-13-6-2-7-15(16(13)23-14)17-19-8-3-9-20-17/h2-3,6-9,12,14H,1,4-5,10-11H2,(H,21,22)
• InChIKey: JCACGJQUVCXJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5083556
• LogD (pH = 7.4): 2.5083697
• Log P: 2.5083697
• Molar Refractivity: 96.9702 cm^3
• Polarizability: 33.973465 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: 1.86
• LOG S: -3.8
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4