3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide

• ChemBase ID: 838403
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(#Cc1cc(C(=O)NCCC2OCCN(C2)C)ccc1)C(O)(C)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2,23)9-7-15-5-4-6-16(13-15)18(22)20-10-8-17-14-21(3)11-12-24-17/h4-6,13,17,23H,8,10-12,14H2,1-3H3,(H,20,22)
• InChIKey: UJNHLMPZQSGGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6739025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32282373
• LogD (pH = 7.4): 1.1618583
• Log P: 1.371079
• Molar Refractivity: 93.1671 cm^3
• Polarizability: 36.2602 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -2.92
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6