N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 690760
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c23-19(21-11-14-3-4-16-17(10-14)26-13-25-16)18(15-2-1-5-20-12-15)22-6-8-24-9-7-22/h1-5,10,12,18H,6-9,11,13H2,(H,21,23)
• InChIKey: QUTQNSYHXVRDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543281
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8247506
• LogD (pH = 7.4): 0.9313147
• Log P: 0.93284935
• Molar Refractivity: 94.4466 cm^3
• Polarizability: 37.087486 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -1.05
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5