2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase编号: 468243
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C18H21NO3/c1-19(11-17(21)13-4-6-16(20)7-5-13)18(22)10-15-9-12-2-3-14(15)8-12/h2-7,12,14-15,20H,8-11H2,1H3/t12-,14+,15+/m1/s1
• InChIKey: MFIJDLIXTFYDAP-SNPRPXQTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9491092
• LogD (pH = 7.4): 1.7861159
• Log P: 1.9516466
• 摩尔折射率: 85.7298 cm^3
• 极化性: 32.5911 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.7292504

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.98
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5