N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 692647
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)cc(oc1)CN1CCOCC1
• Canonical SMILES: OCCN(C(=O)c1coc(c1)CN1CCOCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2O4S/c1-14-2-3-17(25-14)12-20(4-7-21)18(22)15-10-16(24-13-15)11-19-5-8-23-9-6-19/h2-3,10,13,21H,4-9,11-12H2,1H3
• InChIKey: KEYXCXVOVBHEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-5-(morpholin-4-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5729065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3177737
• LogD (pH = 7.4): 1.6413221
• Log P: 1.6474944
• Molar Refractivity: 97.789 cm^3
• Polarizability: 36.934334 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.39
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 7