N-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase ID: 709222
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: N1(C(=O)Nc2c3c(CCC3)ccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H19N3O/c22-18(20-17-8-2-5-13-4-1-7-16(13)17)21-11-15(12-21)14-6-3-9-19-10-14/h2-3,5-6,8-10,15H,1,4,7,11-12H2,(H,20,22)
• InChIKey: YPMRSEXTQDQBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-3-pyridin-3-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5317173
• LogD (pH = 7.4): 2.6151338
• Log P: 2.6163383
• Molar Refractivity: 87.5232 cm^3
• Polarizability: 32.63063 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -1.8
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2