N-[2-(diethylamino)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 569192
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-23(5-2)12-11-20-17(24)9-10-18-21-22-19(25-18)14-16-8-6-7-15(3)13-16/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,20,24)
• InChIKey: YMHSCQSRGZKLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-[2-(diethylamino)ethyl]-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -3.43

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.255517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6992332
• LogD (pH = 7.4): -0.12613234
• Log P: 1.5224328
• Molar Refractivity: 100.7566 cm^3
• Polarizability: 37.862206 Å^3
• Polar Surface Area: 71.26 Å^2