2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 685411
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cn2nc(nn2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-12(2)16-19-18(27-22-16)14-9-6-10-24(14)15(26)11-25-21-17(20-23-25)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3
• InChIKey: WIZNICHEXZTHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 2-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-5-phenyl-2H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3566701
• LogD (pH = 7.4): 3.3566701
• Log P: 3.3566701
• 摩尔折射率: 122.0042 cm^3
• 极化性: 37.379734 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5