3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamido}-4-chloro-N,N-diethylbenzamide

• ChemBase编号: 840998
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: C(=O)(c1cc(NC(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)Cl)CC
• InChI: InChI=1S/C20H25ClN2O2/c1-3-23(4-2)20(25)15-7-8-17(21)18(11-15)22-19(24)12-16-10-13-5-6-14(16)9-13/h5-8,11,13-14,16H,3-4,9-10,12H2,1-2H3,(H,22,24)/t13-,14+,16+/m1/s1
• InChIKey: WXPMEQCBKDWAMH-YCPHGPKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamido}-4-chloro-N,N-diethylbenzamide
• IUPAC传统名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamido}-4-chloro-N,N-diethylbenzamide
• 别名: 3-{[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]amino}-4-chloro-N,N-diethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.542102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4325347
• LogD (pH = 7.4): 3.4325318
• Log P: 3.432535
• 摩尔折射率: 103.6827 cm^3
• 极化性: 38.485073 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6