2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 614725
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H22N2O5/c24-21(22-6-5-15-8-13-1-2-14(15)7-13)17-10-26-20(23-17)11-25-16-3-4-18-19(9-16)28-12-27-18/h1-4,9-10,13-15H,5-8,11-12H2,(H,22,24)/t13-,14+,15-/m1/s1
• InChIKey: VAWIDQNDKHKXTJ-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4232256
• LogD (pH = 7.4): 2.42322
• Log P: 2.4232259
• 摩尔折射率: 100.7738 cm^3
• 极化性: 38.652954 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.47
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7