4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyridin-3-yl)morpholine

• ChemBase ID: 836419
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(CC(c2cnccc2)OCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(cn1)C1OCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N2O3/c1-2-15(11-19-5-1)18-13-20(6-7-21-18)12-14-3-4-16-17(10-14)23-9-8-22-16/h1-5,10-11,18H,6-9,12-13H2
• InChIKey: ILTRIEKHVDUGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyridin-3-yl)morpholine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(pyridin-3-yl)morpholine
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyridin-3-ylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8399212
• LogD (pH = 7.4): 1.7361181
• Log P: 1.7758424
• Molar Refractivity: 86.7585 cm^3
• Polarizability: 34.0189 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -0.32
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3