3-(3-chloro-1,2-oxazol-5-yl)-1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 512839
• Molecular Formular: C17H15Cl2N3O2
• Molecular Mass: 364.2259
• Monoisotopic Mass: 363.0541321
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C17H15Cl2N3O2/c18-10-1-3-14-12(7-10)13-9-22(6-5-15(13)20-14)17(23)4-2-11-8-16(19)21-24-11/h1,3,7-8,20H,2,4-6,9H2
• InChIKey: GCKXJQUXMHRPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• Synonyms: 8-chloro-2-[3-(3-chloro-5-isoxazolyl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.807301
• LogD (pH = 7.4): 2.807301
• Log P: 2.807301
• Molar Refractivity: 94.7232 cm^3
• Polarizability: 36.481262 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.41
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3