2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase ID: 626341
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CSc1oc(nn1)CC)CCCC2
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H22N4O2S/c1-2-18-22-23-19(25-18)26-11-17(24)20-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)21-16/h7-9,21H,2-6,10-11H2,1H3,(H,20,24)
• InChIKey: FEYHPXCSSAWIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• Synonyms: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9146385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7137191
• LogD (pH = 7.4): 2.7137191
• Log P: 2.7137191
• Molar Refractivity: 104.4473 cm^3
• Polarizability: 40.130005 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.34
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6