4-[1-(2H-1,3-benzodioxol-5-yl)-3-(pyridin-3-yl)prop-2-yn-1-yl]morpholine

• ChemBase ID: 319416
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: C(#Cc1cnccc1)C(N1CCOCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O1CCN(CC1)C(c1ccc2c(c1)OCO2)C#Cc1cccnc1
• InChI: InChI=1S/C19H18N2O3/c1-2-15(13-20-7-1)3-5-17(21-8-10-22-11-9-21)16-4-6-18-19(12-16)24-14-23-18/h1-2,4,6-7,12-13,17H,8-11,14H2
• InChIKey: PVCZTOGLOKHJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-yl)-3-(pyridin-3-yl)prop-2-yn-1-yl]morpholine
• IUPAC Traditional name: 4-[1-(2H-1,3-benzodioxol-5-yl)-3-(pyridin-3-yl)prop-2-yn-1-yl]morpholine
• Synonyms: 4-[1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylprop-2-yn-1-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2208047
• LogD (pH = 7.4): 2.357797
• Log P: 2.3597875
• Molar Refractivity: 87.1999 cm^3
• Polarizability: 34.755917 Å^3
• Polar Surface Area: 43.82 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: 3.13
• LOG S: -3.22
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4