3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 821726
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H19N3O3/c1-10-6-7-13-11(2)17(23-15(13)9-10)18(22)21-8-4-5-14(21)16-12(3)19-24-20-16/h6-7,9,14H,4-5,8H2,1-3H3
• InChIKey: RZLYKFMGVNUVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
• 别名: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5211198
• LogD (pH = 7.4): 2.5211198
• Log P: 2.5211198
• 摩尔折射率: 90.0696 cm^3
• 极化性: 34.187943 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2