5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine

• ChemBase ID: 850716
• Molecular Formular: C19H19ClN4O3
• Molecular Mass: 386.83216
• Monoisotopic Mass: 386.11456817
• SMILES: n1c(noc1c1cnc(N(CC2OCCOC2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N(CC1COCCO1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-24(11-16-12-25-7-8-26-16)17-6-5-14(10-21-17)19-22-18(23-27-19)13-3-2-4-15(20)9-13/h2-6,9-10,16H,7-8,11-12H2,1H3
• InChIKey: YPSAJBDTZRBBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine
• Synonyms: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9231522
• LogD (pH = 7.4): 4.0073795
• Log P: 4.008572
• Molar Refractivity: 124.365 cm^3
• Polarizability: 39.82648 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.33
• LOG S: -4.38
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5