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

• ChemBase ID: 428370
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S/c1-4-11-14-10(2)12(20-11)13(17)15-6-5-7-16(9-8-15)21(3,18)19/h4-9H2,1-3H3
• InChIKey: WPNFYMIYWMDROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2828867
• LogD (pH = 7.4): -1.282886
• Log P: -1.282886
• Molar Refractivity: 77.9635 cm^3
• Polarizability: 30.297552 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.21
• LOG S: -1.78
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2