N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 759350
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc(oc1)CN1CCOCC1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1coc(c1)CN1CCOCC1)(C)C
• InChI: InChI=1S/C15H21N5O3S/c1-15(2,13-18-19-14(16)24-13)17-12(21)10-7-11(23-9-10)8-20-3-5-22-6-4-20/h7,9H,3-6,8H2,1-2H3,(H2,16,19)(H,17,21)
• InChIKey: XOOPUUCGSPVUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-(morpholin-4-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07041204
• LogD (pH = 7.4): 0.25404754
• Log P: 0.26024497
• Molar Refractivity: 92.6929 cm^3
• Polarizability: 34.019665 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: -2.77
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 5