N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 754934
• Molecular Formular: C23H23ClN2O5
• Molecular Mass: 442.89212
• Monoisotopic Mass: 442.12954953
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1c(C)noc1C)OC
• InChI: InChI=1S/C23H23ClN2O5/c1-12-21(13(2)31-26-12)23(27)25-11-17-8-15-7-14(9-19(24)22(15)30-17)18-10-16(28-3)5-6-20(18)29-4/h5-7,9-10,17H,8,11H2,1-4H3,(H,25,27)
• InChIKey: OLXQZZIQDGNZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4226623
• LogD (pH = 7.4): 3.422671
• Log P: 3.4226718
• Molar Refractivity: 117.6157 cm^3
• Polarizability: 45.6297 Å^3
• Polar Surface Area: 82.82 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: 3.75
• LOG S: -6.76
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 4