2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 338508
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1cc(no1)C(C)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H21N3O3/c1-12(2)17-10-15(27-23-17)11-22-20(25)13(3)24-18-9-5-7-14-6-4-8-16(19(14)18)21(24)26/h4-10,12-13H,11H2,1-3H3,(H,22,25)
• InChIKey: YNXAXBYGABTZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• Synonyms: N-[(3-isopropylisoxazol-5-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8825245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.792818
• LogD (pH = 7.4): 2.7928193
• Log P: 2.7928205
• Molar Refractivity: 102.122 cm^3
• Polarizability: 39.709377 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -4.88
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5