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

• ChemBase编号: 448497
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(no1)CC)[C@H]1N(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-17-20-18(24-21-17)15-6-5-9-22(15)12-13-7-8-16-14(10-13)11-19(2,3)23-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
• InChIKey: BLASZWWEVNCWHY-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-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
• 别名: 5-{(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}-3-ethyl-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): 2.2766175
• LogD (pH = 7.4): 3.6004672
• Log P: 3.7298374
• 摩尔折射率: 94.5238 cm^3
• 极化性: 35.868618 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4