2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 535274
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(sc(nn1)CCC)NC(=O)CN1C(CC1)c1ccccc1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCC1c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-2-6-15-18-19-16(22-15)17-14(21)11-20-10-9-13(20)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,19,21)
• InChIKey: NKUYSXDVUWQHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.302268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0636685
• LogD (pH = 7.4): 2.4926062
• Log P: 2.502595
• 摩尔折射率: 90.0023 cm^3
• 极化性: 33.498634 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6