5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 395127
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N2C(c3nc(no3)CCOC)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C16H22N4O3/c1-10-9-11(2)17-14(10)16(21)20-7-4-5-12(20)15-18-13(19-23-15)6-8-22-3/h9,12,17H,4-8H2,1-3H3
• InChIKey: MDIQVSJGAVKALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 15.059505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.513566
• LogD (pH = 7.4): 1.5135661
• Log P: 1.5135661
• 摩尔折射率: 87.3762 cm^3
• 极化性: 31.94902 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.17
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4