2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 355328
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(C(=O)Nc1nccs1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C18H20N4O2S/c1-11(17(23)21-18-19-6-8-25-18)22-7-5-16-14(10-22)13-9-12(24-2)3-4-15(13)20-16/h3-4,6,8-9,11,20H,5,7,10H2,1-2H3,(H,19,21,23)
• InChIKey: ICLCZXPGFBPLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.800171
• LogD (pH = 7.4): 2.394178
• Log P: 2.4110136
• Molar Refractivity: 98.9854 cm^3
• Polarizability: 38.385036 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.24
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4