5-{1-[3-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 580871
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc(c3oc(cc3)C)ccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H23N3O3/c1-13(2)19-22-20(27-23-19)17-8-5-11-24(17)21(25)16-7-4-6-15(12-16)18-10-9-14(3)26-18/h4,6-7,9-10,12-13,17H,5,8,11H2,1-3H3
• InChIKey: XVBZICYUSXFKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[3-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[3-(5-methyl-2-furyl)benzoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0512013
• LogD (pH = 7.4): 4.051202
• Log P: 4.051202
• 摩尔折射率: 103.2744 cm^3
• 极化性: 39.52123 Å^3
• 极化表面积: 72.37 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: 2.4
• LOG S: -3.91
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4