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

• ChemBase ID: 611835
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1COCC1
• InChI: InChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13-8-19(5-3-15(13)18-14)16(20)10-4-6-21-9-10/h1-2,7,10,18H,3-6,8-9H2
• InChIKey: LFYQKQDZZBYIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(oxolane-3-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-chloro-2-(oxolane-3-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 8-chloro-2-(tetrahydro-3-furanylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7078763
• LogD (pH = 7.4): 1.7078763
• Log P: 1.7078763
• Molar Refractivity: 82.0564 cm^3
• Polarizability: 32.56288 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: 2.1
• LOG S: -3.22
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1