4-[(1-acetylpiperidin-4-yl)oxy]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methoxybenzamide

• ChemBase ID: 322982
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3onc(c3)CC)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C21H27N3O5/c1-4-16-12-18(29-23-16)13-22-21(26)15-5-6-19(20(11-15)27-3)28-17-7-9-24(10-8-17)14(2)25/h5-6,11-12,17H,4,7-10,13H2,1-3H3,(H,22,26)
• InChIKey: WJMONCYVKNYAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methoxybenzamide
• IUPAC Traditional name: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methoxybenzamide
• Synonyms: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[(3-ethyl-5-isoxazolyl)methyl]-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8268423
• LogD (pH = 7.4): 0.8268457
• Log P: 0.82684577
• Molar Refractivity: 107.8323 cm^3
• Polarizability: 40.810516 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -4.21
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 5