N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 449304
• 分子式: C12H20N4O2S2
• 平均质量: 316.4428
• 单一同位素质量: 316.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)CC1NCCOC1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)CC1COCCN1
• InChI: InChI=1S/C12H20N4O2S2/c1-9-15-16-12(20-9)19-6-2-3-14-11(17)7-10-8-18-5-4-13-10/h10,13H,2-8H2,1H3,(H,14,17)
• InChIKey: VSKVJVWHTFZKAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.540345
• LogD (pH = 7.4): -0.82377476
• Log P: -0.25140175
• 摩尔折射率: 81.9487 cm^3
• 极化性: 31.432352 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.42
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7