3-(propan-2-yl)-5-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 357434
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-11(2)19-22-20(27-23-19)16-7-6-10-24(16)21(25)18-14(5)15-9-8-12(3)13(4)17(15)26-18/h8-9,11,16H,6-7,10H2,1-5H3
• InChIKey: GGUWPJWEUUAZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-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): 4.8324404
• LogD (pH = 7.4): 4.8324404
• Log P: 4.8324404
• 摩尔折射率: 104.4398 cm^3
• 极化性: 39.62294 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3