2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-butyl-N-methylacetamide

• ChemBase ID: 349380
• Molecular Formular: C26H32N4O5
• Molecular Mass: 480.55608
• Monoisotopic Mass: 480.23727014
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(CCCC)C)C
• Canonical SMILES: CCCCN(C(=O)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H32N4O5/c1-5-6-11-30(4)26(31)16-32-23-9-7-19(20-8-10-24-25(13-20)34-17-33-24)12-21(23)14-29(3)15-22-18(2)27-35-28-22/h7-10,12-13H,5-6,11,14-17H2,1-4H3
• InChIKey: CHTNEMPEQGUDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-butyl-N-methylacetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-butyl-N-methylacetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-butyl-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.617378
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3171144
• LogD (pH = 7.4): 2.9757068
• Log P: 2.9958825
• Molar Refractivity: 132.5933 cm^3
• Polarizability: 52.022747 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.75
• LOG S: -2.78
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 9