4-{1-[(2,4-diethoxy-3-methylphenyl)methyl]azetidin-3-yl}morpholine

• ChemBase ID: 749677
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(Cc2c(c(c(cc2)OCC)C)OCC)CC(N2CCOCC2)C1
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-4-23-18-7-6-16(19(15(18)3)24-5-2)12-20-13-17(14-20)21-8-10-22-11-9-21/h6-7,17H,4-5,8-14H2,1-3H3
• InChIKey: UQXCKGBPIHEQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2,4-diethoxy-3-methylphenyl)methyl]azetidin-3-yl}morpholine
• IUPAC Traditional name: 4-{1-[(2,4-diethoxy-3-methylphenyl)methyl]azetidin-3-yl}morpholine
• Synonyms: 4-[1-(2,4-diethoxy-3-methylbenzyl)azetidin-3-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9755273
• LogD (pH = 7.4): 2.3601296
• Log P: 2.5147235
• Molar Refractivity: 96.8603 cm^3
• Polarizability: 37.828552 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.43
• LOG S: -1.85
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7