3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase编号: 816538
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(nc(C2(C(C(C(=O)N(C)C)CC2)(C)C)C)on1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)C1(C)CCC(C1(C)C)C(=O)N(C)C)OC
• InChI: InChI=1S/C21H29N3O4/c1-20(2)13(18(25)24(4)5)11-12-21(20,3)19-22-17(23-28-19)16-14(26-6)9-8-10-15(16)27-7/h8-10,13H,11-12H2,1-7H3
• InChIKey: FUMPWKRWINWZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC传统名: 3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• 别名: 3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7214637
• LogD (pH = 7.4): 3.7214646
• Log P: 3.7214646
• 摩尔折射率: 117.4337 cm^3
• 极化性: 41.50766 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.59
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5