1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 613268
• Molecular Formular: C13H21N3O3S2
• Molecular Mass: 331.45414
• Monoisotopic Mass: 331.10243355
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O3S2/c1-4-11-12(20-10(2)14-11)13(17)15-6-5-7-16(9-8-15)21(3,18)19/h4-9H2,1-3H3
• InChIKey: UILXATHCKYQLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane
• Synonyms: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-(methylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35362312
• LogD (pH = 7.4): -0.3535473
• Log P: -0.35354635
• Molar Refractivity: 82.3691 cm^3
• Polarizability: 32.074432 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -3.0
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2