5-[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 768539
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: C(=O)(N1C(c2nc(no2)C(C)C)CCC1)c1c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCC1c1onc(n1)C(C)C)Cl)C
• InChI: InChI=1S/C17H19ClFN3O2/c1-9(2)15-20-16(24-21-15)12-5-4-8-22(12)17(23)13-11(19)7-6-10(3)14(13)18/h6-7,9,12H,4-5,8H2,1-3H3
• InChIKey: RKYCJSRRTKTPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(2-chloro-6-fluoro-3-methylbenzoyl)-2-pyrrolidinyl]-3-isopropyl-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): 4.393092
• LogD (pH = 7.4): 4.393092
• Log P: 4.393092
• 摩尔折射率: 90.66 cm^3
• 极化性: 33.391106 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3