5-[(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 443688
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(no1)C)[C@H]1N(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-19-17(23-20-12)15-5-4-8-21(15)11-13-6-7-16-14(9-13)10-18(2,3)22-16/h6-7,9,15H,4-5,8,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: XLRHYTVCLUHNCD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-{(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5814155
• LogD (pH = 7.4): 2.9385753
• Log P: 3.0808675
• 摩尔折射率: 89.8969 cm^3
• 极化性: 34.028896 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.49
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3