N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 330980
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H20N2O3/c1-23(12-16-11-15-5-2-3-8-19(15)27-16)22(26)18-13-24-10-9-14-6-4-7-17(20(14)24)21(18)25/h2-8,13,16H,9-12H2,1H3
• InChIKey: LDTAEPGTLALCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-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): 2.7971084
• LogD (pH = 7.4): 2.7971087
• Log P: 2.7971087
• Molar Refractivity: 103.785 cm^3
• Polarizability: 38.901245 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: 1.36
• LOG S: -2.99
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3