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

• ChemBase ID: 649595
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(OCC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1OCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23NO3/c1-2-4-16(5-3-1)12-18-15-21(8-9-22-18)14-17-6-7-19-20(13-17)24-11-10-23-19/h1-7,13,18H,8-12,14-15H2
• InChIKey: KZBRAJXFXSAEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9610006
• LogD (pH = 7.4): 3.1843219
• Log P: 3.282176
• Molar Refractivity: 93.6704 cm^3
• Polarizability: 36.690083 Å^3
• Polar Surface Area: 30.93 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: 3.9
• LOG S: -2.87
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4