4-benzyl-3-ethyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 571569
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nns1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-3-15-12-21(18(24)17-13(2)19-20-25-17)10-9-16(23)22(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3
• InChIKey: FRLNVKOSLBZASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9712363
• LogD (pH = 7.4): 1.9712366
• Log P: 1.9712366
• Molar Refractivity: 97.5894 cm^3
• Polarizability: 36.710793 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4