2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide

• ChemBase编号: 821747
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: s1c(nnc1C)SCC(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C17H18N4O2S2/c1-11-6-7-13-4-3-5-14(16(13)19-11)23-9-8-18-15(22)10-24-17-21-20-12(2)25-17/h3-7H,8-10H2,1-2H3,(H,18,22)
• InChIKey: FQVIDPIDILJDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.654992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6963768
• LogD (pH = 7.4): 1.7002317
• Log P: 1.700281
• 摩尔折射率: 100.0782 cm^3
• 极化性: 39.31445 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 2.13
• LOG S: -3.75
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7