N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 728178
• Molecular Formular: C19H25N3O5S
• Molecular Mass: 407.4839
• Monoisotopic Mass: 407.15149192
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3ccc(cc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H25N3O5S/c1-13-18(14(2)27-21-13)19(23)22-10-4-5-15(12-22)11-20-28(24,25)17-8-6-16(26-3)7-9-17/h6-9,15,20H,4-5,10-12H2,1-3H3
• InChIKey: OAVMRTRGVXERCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• Synonyms: N-({1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95077705
• LogD (pH = 7.4): 0.9504498
• Log P: 0.95079064
• Molar Refractivity: 105.871 cm^3
• Polarizability: 40.47835 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.33
• LOG S: -3.95
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4