N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 384110
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H20N6O3S/c1-19-14(16-17-18-19)24-7-2-15-13(21)11-8-12(23-10-11)9-20-3-5-22-6-4-20/h8,10H,2-7,9H2,1H3,(H,15,21)
• InChIKey: IPGHTDLNIMOSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-(4-morpholinylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26646572
• LogD (pH = 7.4): 0.058463432
• Log P: 0.06467362
• Molar Refractivity: 104.0422 cm^3
• Polarizability: 34.03401 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.48
• LOG S: -2.67
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7