5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methoxybutan-2-yl)pyridin-2-amine

• ChemBase ID: 570866
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC(COC)CC)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)CC
• InChI: InChI=1S/C20H24N4O4/c1-5-14(12-25-2)22-17-10-9-13(11-21-17)20-23-19(24-28-20)15-7-6-8-16(26-3)18(15)27-4/h6-11,14H,5,12H2,1-4H3,(H,21,22)
• InChIKey: LHHUJVIJGRXZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methoxybutan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methoxybutan-2-yl)pyridin-2-amine
• Synonyms: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(methoxymethyl)propyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.814735
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4312422
• LogD (pH = 7.4): 3.5404131
• Log P: 3.5420089
• Molar Refractivity: 128.4499 cm^3
• Polarizability: 41.183426 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.73
• LOG S: -4.34
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 5