N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase ID: 330520
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(nonc1C)CN(Cc1cc(c2sccc2)ccc1OCC(=O)NCC)C
• Canonical SMILES: CCNC(=O)COc1ccc(cc1CN(Cc1nonc1C)C)c1cccs1
• InChI: InChI=1S/C20H24N4O3S/c1-4-21-20(25)13-26-18-8-7-15(19-6-5-9-28-19)10-16(18)11-24(3)12-17-14(2)22-27-23-17/h5-10H,4,11-13H2,1-3H3,(H,21,25)
• InChIKey: KVWFOHUTUVHZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetamide
• Synonyms: N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(2-thienyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3196921
• LogD (pH = 7.4): 1.9410266
• Log P: 1.9590299
• Molar Refractivity: 109.6946 cm^3
• Polarizability: 42.69614 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -3.35
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8