2-(1-benzoxepine-4-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 739980
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C2=Cc3c(OC=C2)cccc3)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C22H18N2O2/c25-22(16-10-12-26-21-8-4-1-5-15(21)13-16)24-11-9-20-18(14-24)17-6-2-3-7-19(17)23-20/h1-8,10,12-13,23H,9,11,14H2
• InChIKey: JUIGNTVXCKQWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzoxepine-4-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(1-benzoxepine-4-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 2-(1-benzoxepin-4-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1072435
• LogD (pH = 7.4): 3.1072445
• Log P: 3.1072445
• Molar Refractivity: 102.8539 cm^3
• Polarizability: 39.91068 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -4.27
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1