2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine

• ChemBase ID: 532368
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(N1CC(OCC1)CCCC(C)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)6-5-7-15-12-23(10-11-25-15)19(24)17-9-4-3-8-16(17)18-20-13-21-22-18/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: ADAUQUYCWCOOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine
• IUPAC Traditional name: 2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine
• Synonyms: 2-(4-methylpentyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3914115
• LogD (pH = 7.4): 3.375866
• Log P: 3.3916526
• Molar Refractivity: 109.5713 cm^3
• Polarizability: 37.743183 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.23
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6