4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase ID: 841028
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20FNO4/c21-16-3-1-2-14(10-16)11-17-13-22(6-7-24-17)20(23)15-4-5-18-19(12-15)26-9-8-25-18/h1-5,10,12,17H,6-9,11,13H2
• InChIKey: XTBRMNCXCABWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[(3-fluorophenyl)methyl]morpholine
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-(3-fluorobenzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7814736
• LogD (pH = 7.4): 2.7814736
• Log P: 2.7814736
• Molar Refractivity: 94.2159 cm^3
• Polarizability: 35.935844 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -3.98
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3