1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 573689
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1CCCC(=O)N1[C@@H]2C[C@@H](C1)CC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H23N3O3/c1-24-16-5-2-4-14(11-16)19-20-17(25-21-19)6-3-7-18(23)22-12-13-8-9-15(22)10-13/h2,4-5,11,13,15H,3,6-10,12H2,1H3/t13-,15-/m0/s1
• InChIKey: PLAKYTRGJKEOLU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (1S*,4S*)-2-{4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8246353
• LogD (pH = 7.4): 2.8246355
• Log P: 2.8246355
• 摩尔折射率: 104.6512 cm^3
• 极化性: 36.40711 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.95
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6