1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 588962
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCc2nccnc2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C19H23N3O3/c1-24-17-4-2-3-15(11-17)12-18-14-22(9-10-25-18)19(23)6-5-16-13-20-7-8-21-16/h2-4,7-8,11,13,18H,5-6,9-10,12,14H2,1H3
• InChIKey: DTWLXYXVRQSGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-(3-methoxybenzyl)-4-[3-(2-pyrazinyl)propanoyl]morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.32

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8312685
• LogD (pH = 7.4): 0.831273
• Log P: 0.8312731
• Molar Refractivity: 93.4201 cm^3
• Polarizability: 36.55508 Å^3
• Polar Surface Area: 64.55 Å^2