3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 786892
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H19NO4/c1-12-14(6-5-7-15(12)20)18(21)19-10-13(11-19)23-17-9-4-3-8-16(17)22-2/h3-9,13,20H,10-11H2,1-2H3
• InChIKey: NLQAZZPWOWEEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenol
• Synonyms: 3-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2765875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8556426
• LogD (pH = 7.4): 2.850017
• Log P: 2.8557148
• Molar Refractivity: 86.6685 cm^3
• Polarizability: 33.124607 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -2.31
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4