2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 450616
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1scc(n1)C(=O)N)Cc1cocc1
• InChI: InChI=1S/C14H18N4O3S/c15-13(20)12-9-22-14(16-12)18-3-2-17(6-11(19)7-18)5-10-1-4-21-8-10/h1,4,8-9,11,19H,2-3,5-7H2,(H2,15,20)
• InChIKey: CNNPGOJWJMKKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(3-furylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.99281615
• LogD (pH = 7.4): 0.5162709
• Log P: 0.7423264
• Molar Refractivity: 83.0133 cm^3
• Polarizability: 31.121805 Å^3
• Polar Surface Area: 95.83 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: -1.17
• LOG S: -1.86
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4