2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 458909
• 分子式: C18H17N3O2S2
• 平均质量: 371.47648
• 单一同位素质量: 371.0762188
• SMILES: c1(nc(cs1)C)SCC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H17N3O2S2/c1-13-11-24-18(21-13)25-12-16(22)20-10-14-6-5-9-19-17(14)23-15-7-3-2-4-8-15/h2-9,11H,10,12H2,1H3,(H,20,22)
• InChIKey: WTOSXIMFBDZGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.441356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2606986
• LogD (pH = 7.4): 3.2608027
• Log P: 3.2608042
• 摩尔折射率: 100.0512 cm^3
• 极化性: 38.70353 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7