3-phenyl-5-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 840088
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-2-7-13-15(26-22-20-13)18(24)23-11-6-10-14(23)17-19-16(21-25-17)12-8-4-3-5-9-12/h3-5,8-9,14H,2,6-7,10-11H2,1H3
• InChIKey: HDMLSUILKOBZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-phenyl-5-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-phenyl-5-{1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.603584
• LogD (pH = 7.4): 3.6035843
• Log P: 3.6035843
• 摩尔折射率: 110.0844 cm^3
• 极化性: 37.216774 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5