N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 435483
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: N1C(=O)C(c2c1c(ccc2)C)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cccc2C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N4O2S2/c1-9-4-3-5-11-12(15(22)18-14(9)11)8-13(21)17-6-7-23-16-20-19-10(2)24-16/h3-5,12H,6-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: NESIAZPGSFCJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(7-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: 2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.881882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4221292
• LogD (pH = 7.4): 1.4221302
• Log P: 1.4221317
• 摩尔折射率: 98.4822 cm^3
• 极化性: 36.2212 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6