N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 594347
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(CC2OCCOC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C22H26N4O3/c1-26(15-19-16-27-12-13-28-19)21-11-10-18(14-23-21)22-24-20(25-29-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15-16H2,1H3
• InChIKey: LWFGNNOJGXJUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1617155
• LogD (pH = 7.4): 4.24644
• Log P: 4.24764
• Molar Refractivity: 122.6974 cm^3
• Polarizability: 42.62813 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.26
• LOG S: -4.81
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 8