(1R,2R,4R)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 648180
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H25NO3/c1-2-23-17-5-3-4-15(11-17)13-20(8-9-21)19(22)18-12-14-6-7-16(18)10-14/h3-7,11,14,16,18,21H,2,8-10,12-13H2,1H3/t14-,16+,18-/m1/s1
• InChIKey: ZVEJNRZYKUKOKE-UWWQBHOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.067895
• LogD (pH = 7.4): 2.0678957
• Log P: 2.067896
• 摩尔折射率: 91.3888 cm^3
• 极化性: 35.06844 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.6
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7