2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 820219
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1c(cc(o1)CN(C(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-22(20(23)11-17-10-14-7-8-16(17)9-14)13-18-12-19(21-24-18)15-5-3-2-4-6-15/h2-8,12,14,16-17H,9-11,13H2,1H3/t14-,16+,17+/m1/s1
• InChIKey: MLTQZWDDSLTLRC-PVAVHDDUSA-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-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.065084
• LogD (pH = 7.4): 3.0650847
• Log P: 3.0650847
• 摩尔折射率: 94.5435 cm^3
• 极化性: 37.03889 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.73
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5