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

• ChemBase ID: 720868
• Molecular Formular: C16H17Cl2N3O2
• Molecular Mass: 354.23108
• Monoisotopic Mass: 353.06978216
• SMILES: c1(c(c(Oc2c(nccn2)OC)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: COc1nccnc1Oc1ccc(c(c1Cl)CN1CCCC1)Cl
• InChI: InChI=1S/C16H17Cl2N3O2/c1-22-15-16(20-7-6-19-15)23-13-5-4-12(17)11(14(13)18)10-21-8-2-3-9-21/h4-7H,2-3,8-10H2,1H3
• InChIKey: LSHYEXBBJVWNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1561399
• LogD (pH = 7.4): 3.4908822
• Log P: 3.6247156
• Molar Refractivity: 90.7685 cm^3
• Polarizability: 35.20352 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: 2.6
• LOG S: -3.0
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5