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

• ChemBase ID: 441477
• Molecular Formular: C24H25ClN2O5
• Molecular Mass: 456.9187
• Monoisotopic Mass: 456.14519959
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1c(C)noc1C)OC
• InChI: InChI=1S/C24H25ClN2O5/c1-13-19(14(2)32-27-13)11-23(28)26-12-18-8-16-7-15(9-21(25)24(16)31-18)20-10-17(29-3)5-6-22(20)30-4/h5-7,9-10,18H,8,11-12H2,1-4H3,(H,26,28)
• InChIKey: HTTRNFFLLIWEEE-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-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4027896
• LogD (pH = 7.4): 3.4028366
• Log P: 3.402837
• Molar Refractivity: 121.6671 cm^3
• Polarizability: 47.66995 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.51
• LOG S: -6.54
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5