3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 589007
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c2c(oc1)CCCC2=O
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N3O4/c1-10(2)16-19-17(25-20-16)12-5-4-8-21(12)18(23)11-9-24-14-7-3-6-13(22)15(11)14/h9-10,12H,3-8H2,1-2H3
• InChIKey: YKDYWFYVNAEXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.0381155
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2415369
• LogD (pH = 7.4): 2.2415369
• Log P: 2.2415369
• 摩尔折射率: 91.4112 cm^3
• 极化性: 33.614826 Å^3
• 极化表面积: 89.44 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 3