5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide

• ChemBase ID: 767300
• Molecular Formular: C18H20N4O2S2
• Molecular Mass: 388.507
• Monoisotopic Mass: 388.1027679
• SMILES: s1c(C2N(Cc3cc4c(nsn4)cc3)CCC2)ccc1C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4O2S2/c23-9-7-19-18(24)17-6-5-16(25-17)15-2-1-8-22(15)11-12-3-4-13-14(10-12)21-26-20-13/h3-6,10,15,23H,1-2,7-9,11H2,(H,19,24)
• InChIKey: LIDVVYMOBCBVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
• Synonyms: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrrolidinyl]-N-(2-hydroxyethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9005975
• LogD (pH = 7.4): 2.4335585
• Log P: 2.6778445
• Molar Refractivity: 103.8483 cm^3
• Polarizability: 40.210625 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.91
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6