N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 597660
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: s1c(nnc1C)SCC(=O)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)C)CC1CCCO1
• InChI: InChI=1S/C13H21N3O3S2/c1-10-14-15-13(21-10)20-9-12(17)16(5-7-18-2)8-11-4-3-6-19-11/h11H,3-9H2,1-2H3
• InChIKey: VMQNREXILKYBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.70943
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36249393
• LogD (pH = 7.4): 0.3624962
• Log P: 0.36249623
• 摩尔折射率: 85.2081 cm^3
• 极化性: 32.470314 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.42
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8