N-(3-chloro-2-ethoxyphenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase ID: 625869
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)OCC)CC(N2CCOCC2)C1
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C16H22ClN3O3/c1-2-23-15-13(17)4-3-5-14(15)18-16(21)20-10-12(11-20)19-6-8-22-9-7-19/h3-5,12H,2,6-11H2,1H3,(H,18,21)
• InChIKey: YHWJFWNZFGUMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-ethoxyphenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-2-ethoxyphenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• Synonyms: N-(3-chloro-2-ethoxyphenyl)-3-morpholin-4-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.94
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.48

JChem

• Molar Refractivity: 90.2025 cm^3
• Polarizability: 34.45044 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.707326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5155767
• LogD (pH = 7.4): 1.8108819
• Log P: 1.8163303