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编号: 331185
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 15.313841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9932129
• LogD (pH = 7.4): 2.6824586
• Log P: 4.053868
• 摩尔折射率: 133.8233 cm^3
• 极化性: 53.076763 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.1
• LOG S: -3.96
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7