(1R,2R,4R)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 661813
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(noc1CN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C19H21N3O2/c1-12-4-3-5-15(8-12)18-20-17(24-21-18)11-22(2)19(23)16-10-13-6-7-14(16)9-13/h3-8,13-14,16H,9-11H2,1-2H3/t13-,14+,16-/m1/s1
• InChIKey: QOIFHAGCEJVOSV-IJEWVQPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4628904
• LogD (pH = 7.4): 3.4628909
• Log P: 3.4628909
• 摩尔折射率: 104.2801 cm^3
• 极化性: 35.40064 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4