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

• ChemBase编号: 841454
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1nc(sc1CNC(=O)C(N1CCOCC1)c1cnccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2S/c1-2-13-19-20-14(24-13)11-18-16(22)15(12-4-3-5-17-10-12)21-6-8-23-9-7-21/h3-5,10,15H,2,6-9,11H2,1H3,(H,18,22)
• InChIKey: IGDDUJXNGDFWQL-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-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.337901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.045330226
• LogD (pH = 7.4): -0.018921489
• Log P: -0.018571017
• 摩尔折射率: 92.4055 cm^3
• 极化性: 35.17646 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.85
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6