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

• ChemBase编号: 696969
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: s1c(nnc1C)SCC(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)CSc1nnc(s1)C)C)c1ccccn1
• InChI: InChI=1S/C14H18N4O2S2/c1-10-16-17-14(22-10)21-9-13(19)18(2)12(8-20-3)11-6-4-5-7-15-11/h4-7,12H,8-9H2,1-3H3
• InChIKey: ABTVCRIRKILGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.671621
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7317792
• LogD (pH = 7.4): 0.74397814
• Log P: 0.7441361
• 摩尔折射率: 88.6322 cm^3
• 极化性: 33.786186 Å^3
• 极化表面积: 68.21 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: 0
• Log P: -0.08
• LOG S: -1.61
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7