2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 488920
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(ccs1)N
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1sccc1N
• InChI: InChI=1S/C16H18N2O2S/c1-2-11-5-3-4-6-14(11)20-12-9-18(10-12)16(19)15-13(17)7-8-21-15/h3-8,12H,2,9-10,17H2,1H3
• InChIKey: DILOWJSKESPSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4954755
• LogD (pH = 7.4): 3.4954755
• Log P: 3.4954755
• Molar Refractivity: 84.4157 cm^3
• Polarizability: 31.632793 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -3.79
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4