2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 770917
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H21N5O4S/c1-10-14(11(2)24-18-10)25(22,23)20-6-3-4-12(8-20)15-17-5-7-19(15)9-13(16)21/h5,7,12H,3-4,6,8-9H2,1-2H3,(H2,16,21)
• InChIKey: KZHYRVVNAJRRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-{2-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.582074
• LogD (pH = 7.4): -0.97756064
• Log P: -0.9529733
• Molar Refractivity: 91.0337 cm^3
• Polarizability: 35.063145 Å^3
• Polar Surface Area: 124.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.81
• LOG S: -2.5
• Polar Surface Area: 124.32 Å^2
• Rotatable Bonds: 4