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

• ChemBase ID: 515446
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(CCc1ncccc1)C)C
• Canonical SMILES: CN(C(=O)C(n1c(=O)c2c3c1cccc3ccc2)C)CCc1ccccn1
• InChI: InChI=1S/C22H21N3O2/c1-15(21(26)24(2)14-12-17-9-3-4-13-23-17)25-19-11-6-8-16-7-5-10-18(20(16)19)22(25)27/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: DFLQRYPKDXZLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.45697
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4138968
• LogD (pH = 7.4): 2.4572856
• Log P: 2.45787
• Molar Refractivity: 103.9266 cm^3
• Polarizability: 41.090252 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.53
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5