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

• ChemBase ID: 443275
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(oc(cc1)COC)C(=O)NCC1Oc2c(cc(c3cncnc3)cc2)C1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C20H19N3O4/c1-25-11-16-3-5-19(26-16)20(24)23-10-17-7-14-6-13(2-4-18(14)27-17)15-8-21-12-22-9-15/h2-6,8-9,12,17H,7,10-11H2,1H3,(H,23,24)
• InChIKey: UMGYKPTXRUXFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3709818
• LogD (pH = 7.4): 1.3710064
• Log P: 1.3710068
• Molar Refractivity: 99.2011 cm^3
• Polarizability: 38.629555 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -4.5
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5