[(2S)-1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol

• ChemBase ID: 764773
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2[C@H](CO)CCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H22N4O4/c1-26-16-7-3-6-15(18(16)27-2)19-22-20(28-23-19)13-8-9-17(21-11-13)24-10-4-5-14(24)12-25/h3,6-9,11,14,25H,4-5,10,12H2,1-2H3/t14-/m0/s1
• InChIKey: LOXQUOLJSLPQEV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096768
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0724485
• LogD (pH = 7.4): 3.1459746
• Log P: 3.1470015
• Molar Refractivity: 126.2019 cm^3
• Polarizability: 40.38707 Å^3
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -4.68
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 4