4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)morpholine-2-carboxamide

• ChemBase ID: 418120
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C1(C(=O)N)CN(Cc2c(OCCCn3cncc3)cccc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C18H24N4O3/c19-18(23)17-13-22(9-11-25-17)12-15-4-1-2-5-16(15)24-10-3-7-21-8-6-20-14-21/h1-2,4-6,8,14,17H,3,7,9-13H2,(H2,19,23)
• InChIKey: XKUPOZAJAPEVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)morpholine-2-carboxamide
• IUPAC Traditional name: 4-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)morpholine-2-carboxamide
• Synonyms: 4-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1149083
• LogD (pH = 7.4): 0.27624622
• Log P: 0.3883545
• Molar Refractivity: 94.5964 cm^3
• Polarizability: 36.61424 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -2.86
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8