6-chloro-2-(oxolan-3-ylmethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 834325
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)CC1COCC1
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)CC1COCC1
• InChI: InChI=1S/C16H19ClN2O/c17-14-3-1-2-12-13-9-19(8-11-5-7-20-10-11)6-4-15(13)18-16(12)14/h1-3,11,18H,4-10H2
• InChIKey: JKAZZIJKGKWYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(oxolan-3-ylmethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-chloro-2-(oxolan-3-ylmethyl)-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-chloro-2-(tetrahydro-3-furanylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3197314
• LogD (pH = 7.4): 1.9796515
• Log P: 2.3674123
• Molar Refractivity: 82.3832 cm^3
• Polarizability: 32.827145 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -2.96
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 2