5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase ID: 508091
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: N1C(C(=O)N2CCN(C(=O)c3cocc3)CCC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C17H23N3O4S/c1-17(2)16(23)18-13(11-25-17)15(22)20-6-3-5-19(7-8-20)14(21)12-4-9-24-10-12/h4,9-10,13H,3,5-8,11H2,1-2H3,(H,18,23)
• InChIKey: BPZVZPQBKNVMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC Traditional name: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• Synonyms: 5-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.582224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16397837
• LogD (pH = 7.4): -0.16422796
• Log P: -0.16397515
• Molar Refractivity: 95.1003 cm^3
• Polarizability: 36.249413 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -2.73
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2