3-chloro-2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 382451
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C20H19ClN2O2/c1-2-13-6-5-7-14(10-13)25-15-11-23(12-15)20(24)19-18(21)16-8-3-4-9-17(16)22-19/h3-10,15,22H,2,11-12H2,1H3
• InChIKey: LLSZOOYLHBBRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3-chloro-2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-indole
• Synonyms: 3-chloro-2-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.273901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.384327
• LogD (pH = 7.4): 4.384277
• Log P: 4.384328
• Molar Refractivity: 98.5942 cm^3
• Polarizability: 38.942795 Å^3
• Polar Surface Area: 45.33 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: 3.37
• LOG S: -4.67
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4