N-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase ID: 362488
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(N(CCCN1c2ccccc2CCc2c1cccc2)C)CN1CCOC1=O
• InChI: InChI=1S/C23H27N3O3/c1-24(22(27)17-25-15-16-29-23(25)28)13-6-14-26-20-9-4-2-7-18(20)11-12-19-8-3-5-10-21(19)26/h2-5,7-10H,6,11-17H2,1H3
• InChIKey: NWCRVFOGZOTCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC Traditional name: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• Synonyms: N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.42191
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.071603
• LogD (pH = 7.4): 3.071622
• Log P: 3.0716221
• Molar Refractivity: 112.2316 cm^3
• Polarizability: 42.8135 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -6.05
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6