N-methyl-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 355274
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)N(CCc1ncccc1)C)CN1CCOCC1
• Canonical SMILES: CN(C(=O)COc1ccc(cc1CN1CCOCC1)c1nccnc1)CCc1ccccn1
• InChI: InChI=1S/C25H29N5O3/c1-29(11-7-22-4-2-3-8-27-22)25(31)19-33-24-6-5-20(23-17-26-9-10-28-23)16-21(24)18-30-12-14-32-15-13-30/h2-6,8-10,16-17H,7,11-15,18-19H2,1H3
• InChIKey: XBZQHLHLAMGQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• Synonyms: N-methyl-2-[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]-N-[2-(2-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.613827
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.22091976
• LogD (pH = 7.4): 1.0500124
• Log P: 1.0798799
• Molar Refractivity: 124.9219 cm^3
• Polarizability: 49.966976 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.36
• LOG S: -1.81
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 9