N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

• ChemBase编号: 500223
• 分子式: C12H17F3N4O2S
• 平均质量: 338.3491896
• 单一同位素质量: 338.10243146
• SMILES: c1(sc(nn1)CC)NC(=O)CCN1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O2S/c1-2-10-17-18-11(22-10)16-9(20)3-4-19-5-6-21-8(7-19)12(13,14)15/h8H,2-7H2,1H3,(H,16,18,20)
• InChIKey: PUJFSLFFZQBULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.438659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1005023
• LogD (pH = 7.4): 1.412478
• Log P: 1.4187269
• 摩尔折射率: 77.1163 cm^3
• 极化性: 27.891422 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6