3,5-dimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 737793
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O2/c1-12-3-4-16-15(9-12)13(2)17(19-16)18(22)21-10-14(11-21)20-5-7-23-8-6-20/h3-4,9,14,19H,5-8,10-11H2,1-2H3
• InChIKey: SLZOBHOZAJNAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole
• Synonyms: 3,5-dimethyl-2-{[3-(4-morpholinyl)-1-azetidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7461554
• LogD (pH = 7.4): 2.0007913
• Log P: 2.0052304
• Molar Refractivity: 90.771 cm^3
• Polarizability: 35.552113 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -2.88
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2