3-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 764009
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O3/c1-11-17(21-25-20-11)14-7-4-10-22(14)18(23)16-9-8-15(24-16)12-5-2-3-6-13(12)19/h2-3,5-6,8-9,14H,4,7,10H2,1H3
• InChIKey: UQDPFCXUUMRSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6466703
• LogD (pH = 7.4): 2.6466703
• Log P: 2.6466703
• 摩尔折射率: 93.478 cm^3
• 极化性: 36.004036 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.19
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3