2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 428019
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: [C@@H]1([C@H]2C=C[C@@H](C1)C2)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H27NO2/c23-20(14-18-13-16-6-7-17(18)12-16)22-15-21(8-10-24-11-9-21)19-4-2-1-3-5-19/h1-7,16-18H,8-15H2,(H,22,23)/t16-,17+,18+/m1/s1
• InChIKey: GEOAEAZWPMMXRT-SQNIBIBYSA-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-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.978243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7329047
• LogD (pH = 7.4): 2.7329051
• Log P: 2.7329051
• 摩尔折射率: 96.7371 cm^3
• 极化性: 37.429237 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5