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

• ChemBase ID: 718687
• Molecular Formular: C25H30ClNO5
• Molecular Mass: 459.9624
• Monoisotopic Mass: 459.18125075
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C25H30ClNO5/c1-25(2)13-15(7-8-31-25)24(28)27-14-19-10-17-9-16(11-21(26)23(17)32-19)20-12-18(29-3)5-6-22(20)30-4/h5-6,9,11-12,15,19H,7-8,10,13-14H2,1-4H3,(H,27,28)
• InChIKey: DIVWKFCRNNRHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9911776
• LogD (pH = 7.4): 3.9911778
• Log P: 3.9911778
• Molar Refractivity: 123.5697 cm^3
• Polarizability: 49.56815 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -6.37
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4