4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2-phenylethyl)morpholine

• ChemBase ID: 483147
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-21(17-7-9-19-20(14-17)26-13-12-25-19)22-10-11-24-18(15-22)8-6-16-4-2-1-3-5-16/h1-5,7,9,14,18H,6,8,10-13,15H2
• InChIKey: HTJABOBVVVTRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2-phenylethyl)morpholine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2-phenylethyl)morpholine
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0833402
• LogD (pH = 7.4): 3.0833404
• Log P: 3.0833404
• Molar Refractivity: 98.6005 cm^3
• Polarizability: 38.000862 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -4.0
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4