(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazol-4-yl)methanol

• ChemBase ID: 522417
• Molecular Formular: C15H14ClN3OS
• Molecular Mass: 319.80916
• Monoisotopic Mass: 319.05461076
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1nc(cs1)CO)C2
• Canonical SMILES: OCc1csc(n1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H14ClN3OS/c16-12-3-1-2-10-11-6-19(5-4-13(11)18-14(10)12)15-17-9(7-20)8-21-15/h1-3,8,18,20H,4-7H2
• InChIKey: MXNUGKLEPCSZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazol-4-yl)methanol
• Synonyms: [2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1,3-thiazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8967237
• LogD (pH = 7.4): 2.89692
• Log P: 2.8969226
• Molar Refractivity: 85.2634 cm^3
• Polarizability: 33.089626 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.04
• LOG S: -3.27
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 2