2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide

• ChemBase ID: 331185
• Molecular Formular: C28H34N2O4
• Molecular Mass: 462.58056
• Monoisotopic Mass: 462.25185758
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C28H34N2O4/c1-3-30(4-2)16-24-13-21(22-8-10-26-27(14-22)34-18-33-26)7-9-25(24)32-17-28(31)29-15-23-12-19-5-6-20(23)11-19/h5-10,13-14,19-20,23H,3-4,11-12,15-18H2,1-2H3,(H,29,31)/t19-,20+,23-/m1/s1
• InChIKey: KAHCLBFBBUMKEP-ZRCGQRJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9932129
• LogD (pH = 7.4): 2.6824586
• Log P: 4.053868
• Molar Refractivity: 133.8233 cm^3
• Polarizability: 53.076763 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.1
• LOG S: -3.96
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7