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

• ChemBase编号: 431921
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1nc(sc1CNC(=O)CC1NCCOC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1COCCN1
• InChI: InChI=1S/C11H18N4O2S/c1-2-10-14-15-11(18-10)6-13-9(16)5-8-7-17-4-3-12-8/h8,12H,2-7H2,1H3,(H,13,16)
• InChIKey: XWHSXZRCCDHBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.039622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1125305
• LogD (pH = 7.4): -1.3959644
• Log P: -0.8235961
• 摩尔折射率: 69.2794 cm^3
• 极化性: 26.522675 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.06
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5