N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 545623
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H26N2O5/c1-15-5-7-19(11-16(15)2)30-14-20-13-21(25-31-20)24(27)26(4)17(3)18-6-8-22-23(12-18)29-10-9-28-22/h5-8,11-13,17H,9-10,14H2,1-4H3
• InChIKey: ARZFSMSYAMSHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1894603
• LogD (pH = 7.4): 4.1894603
• Log P: 4.1894603
• Molar Refractivity: 117.0243 cm^3
• Polarizability: 44.234337 Å^3
• Polar Surface Area: 74.03 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: 4.16
• LOG S: -5.06
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 6