N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 837630
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: s1c(nnc1NC(=O)N1CCN(CCC1)C)c1occc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1nnc(s1)c1ccco1
• InChI: InChI=1S/C13H17N5O2S/c1-17-5-3-6-18(8-7-17)13(19)14-12-16-15-11(21-12)10-4-2-9-20-10/h2,4,9H,3,5-8H2,1H3,(H,14,16,19)
• InChIKey: ZYNHOIIJZDCHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-diazepane-1-carboxamide
• Synonyms: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5346298
• LogD (pH = 7.4): 0.20314115
• Log P: 0.77615505
• Molar Refractivity: 92.6036 cm^3
• Polarizability: 30.508934 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.51
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2