N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase ID: 338442
• Molecular Formular: C25H20ClN3O4
• Molecular Mass: 461.897
• Monoisotopic Mass: 461.11423382
• SMILES: o1c(C(=O)NCC2Oc3c(cc(cc3Cl)c3cncnc3)C2)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C25H20ClN3O4/c1-31-19-4-2-15(3-5-19)22-6-7-23(33-22)25(30)29-13-20-9-17-8-16(10-21(26)24(17)32-20)18-11-27-14-28-12-18/h2-8,10-12,14,20H,9,13H2,1H3,(H,29,30)
• InChIKey: ANMNIINAWAUMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5888045
• LogD (pH = 7.4): 3.5888286
• Log P: 3.5888288
• Molar Refractivity: 124.0382 cm^3
• Polarizability: 49.605446 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: 4.49
• LOG S: -7.04
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5