2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

• ChemBase ID: 464674
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: c1(Oc2c(cc(CN3CCCC3)cc2)Cl)c(nccn1)OC
• Canonical SMILES: COc1nccnc1Oc1ccc(cc1Cl)CN1CCCC1
• InChI: InChI=1S/C16H18ClN3O2/c1-21-15-16(19-7-6-18-15)22-14-5-4-12(10-13(14)17)11-20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3
• InChIKey: KLQOUJNBROUQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• IUPAC Traditional name: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• Synonyms: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64607036
• LogD (pH = 7.4): 2.3968532
• Log P: 3.020671
• Molar Refractivity: 85.9637 cm^3
• Polarizability: 33.29296 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.22
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5