2-[(3-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase ID: 567382
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H21N3O3/c1-19-16(6-7-18-19)17(21)20-8-9-23-15(12-20)11-13-4-3-5-14(10-13)22-2/h3-7,10,15H,8-9,11-12H2,1-2H3
• InChIKey: MSXMSOFIWNHIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)morpholine
• Synonyms: 2-(3-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3158143
• LogD (pH = 7.4): 1.3158289
• Log P: 1.315829
• Molar Refractivity: 98.2862 cm^3
• Polarizability: 33.038414 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.82
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3