1-(furan-3-carbonyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol

• ChemBase ID: 376947
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: N1(C(=O)c2cocc2)CC(CN(Cc2nc(sc2)NC)CC1)O
• Canonical SMILES: CNc1scc(n1)CN1CCN(CC(C1)O)C(=O)c1cocc1
• InChI: InChI=1S/C15H20N4O3S/c1-16-15-17-12(10-23-15)6-18-3-4-19(8-13(20)7-18)14(21)11-2-5-22-9-11/h2,5,9-10,13,20H,3-4,6-8H2,1H3,(H,16,17)
• InChIKey: DBNULSNCKKSUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol
• Synonyms: 1-(3-furoyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1559105
• LogD (pH = 7.4): 0.24165484
• Log P: 0.25003433
• Molar Refractivity: 88.4217 cm^3
• Polarizability: 32.93833 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.49
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 4