10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase ID: 763131
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C22H22N2O3/c25-21-16-7-4-6-15-10-12-23(20(15)16)14-17(21)22(26)24-11-3-1-2-8-18(24)19-9-5-13-27-19/h4-7,9,13-14,18H,1-3,8,10-12H2
• InChIKey: NFLAXFDFMUUYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC Traditional name: 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• Synonyms: 5-{[2-(2-furyl)-1-azepanyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1928246
• LogD (pH = 7.4): 3.192825
• Log P: 3.192825
• Molar Refractivity: 103.6697 cm^3
• Polarizability: 38.775238 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -4.06
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 2