N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 525319
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N3O4/c1-14-7-8-16(11-22-14)26-13-18-10-19(23-28-18)21(25)24(2)12-17-9-15-5-3-4-6-20(15)27-17/h3-8,10-11,17H,9,12-13H2,1-2H3
• InChIKey: RBRBBVFXFRGIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9571276
• LogD (pH = 7.4): 2.1624029
• Log P: 2.16584
• Molar Refractivity: 102.9197 cm^3
• Polarizability: 39.065166 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.58
• LOG S: -4.32
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6