N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 789343
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: n1c(cco1)CN1CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nocc1)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H30N4O4/c1-24(2)12-9-22-21(26)16-4-5-19(27-3)20(14-16)29-18-6-10-25(11-7-18)15-17-8-13-28-23-17/h4-5,8,13-14,18H,6-7,9-12,15H2,1-3H3,(H,22,26)
• InChIKey: WHPLKWAEDVCVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-{[1-(3-isoxazolylmethyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.088359
• LogD (pH = 7.4): -0.25751588
• Log P: 0.9481607
• Molar Refractivity: 111.9621 cm^3
• Polarizability: 42.689224 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.98
• LOG S: -1.94
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 7