2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)morpholin-3-yl]-N-(cyclopent-3-en-1-yl)acetamide

• ChemBase ID: 441930
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12c(nsn1)ccc(c2)CN1C(CC(=O)NC2CC=CC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc2c(c1)nsn2)NC1CC=CC1
• InChI: InChI=1S/C18H22N4O2S/c23-18(19-14-3-1-2-4-14)10-15-12-24-8-7-22(15)11-13-5-6-16-17(9-13)21-25-20-16/h1-2,5-6,9,14-15H,3-4,7-8,10-12H2,(H,19,23)
• InChIKey: MGHRFFXWGQBRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)morpholin-3-yl]-N-(cyclopent-3-en-1-yl)acetamide
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)morpholin-3-yl]-N-(cyclopent-3-en-1-yl)acetamide
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3-morpholinyl]-N-3-cyclopenten-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2692302
• LogD (pH = 7.4): 1.9991187
• Log P: 2.0240479
• Molar Refractivity: 98.8605 cm^3
• Polarizability: 38.616512 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.67
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5