2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 826812
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC1CN(CCOC1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1COCCN(C1)C)N
• InChI: InChI=1S/C13H22N4O2S/c1-3-10-11(20-13(14)16-10)12(18)15-6-9-7-17(2)4-5-19-8-9/h9H,3-8H2,1-2H3,(H2,14,16)(H,15,18)
• InChIKey: MEUDFZSFLWTGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.03

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.3565855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.176036
• LogD (pH = 7.4): -0.4025145
• Log P: 0.37995437
• Molar Refractivity: 80.0687 cm^3
• Polarizability: 30.131083 Å^3
• Polar Surface Area: 80.48 Å^2