N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 455950
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(oc(C(=O)NCc2cc3c(nsn3)cc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H22N4O2S/c1-13(23-9-3-2-4-10-23)17-7-8-18(25-17)19(24)20-12-14-5-6-15-16(11-14)22-26-21-15/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,20,24)
• InChIKey: BTKKQMBBSMRMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-piperidin-1-ylethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60401917
• LogD (pH = 7.4): 2.3716185
• Log P: 3.10425
• Molar Refractivity: 102.5 cm^3
• Polarizability: 39.6158 Å^3
• Polar Surface Area: 71.26 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: 2.85
• LOG S: -4.33
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5