2-[(3-methoxyphenyl)methyl]-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]morpholine

• ChemBase ID: 314560
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(c2cc(C(=O)N3CC(OCC3)Cc3cc(OC)ccc3)ccn2)cnnc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C20H21N5O3/c1-27-17-4-2-3-15(9-17)10-18-12-24(7-8-28-18)20(26)16-5-6-21-19(11-16)25-13-22-23-14-25/h2-6,9,11,13-14,18H,7-8,10,12H2,1H3
• InChIKey: GMRQGPXOUMXZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]morpholine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]morpholine
• Synonyms: 2-(3-methoxybenzyl)-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1471575
• LogD (pH = 7.4): 1.147462
• Log P: 1.1474658
• Molar Refractivity: 115.8265 cm^3
• Polarizability: 39.112206 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.22
• LOG S: -3.09
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5