N-[5-(6-hydroxy-4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 605866
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: c1(C(=O)N2CC(CN(CC2)C)O)sc(nc1)NC(=O)C
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)c1cnc(s1)NC(=O)C
• InChI: InChI=1S/C12H18N4O3S/c1-8(17)14-12-13-5-10(20-12)11(19)16-4-3-15(2)6-9(18)7-16/h5,9,18H,3-4,6-7H2,1-2H3,(H,13,14,17)
• InChIKey: OVWMTMCHQSJDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(6-hydroxy-4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-[5-(6-hydroxy-4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-{5-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)carbonyl]-1,3-thiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.703162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9980608
• LogD (pH = 7.4): -0.8736115
• Log P: -0.79878455
• Molar Refractivity: 76.2712 cm^3
• Polarizability: 28.454401 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.71
• LOG S: -1.23
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 2