N-(2,2-dimethyloxan-4-yl)-N-ethyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 649919
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-4-23(15-9-11-26-21(2,3)12-15)20(25)17-13-22-10-8-14-6-5-7-16(18(14)22)19(17)24/h5-7,13,15H,4,8-12H2,1-3H3
• InChIKey: FLWAHLMOMFYGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N-ethyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N-ethyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0685484
• LogD (pH = 7.4): 2.0685492
• Log P: 2.0685492
• Molar Refractivity: 102.5341 cm^3
• Polarizability: 38.53511 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.28
• LOG S: -3.34
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3