4-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-(2-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 495553
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(OC)cccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC(=O)N(CC1C)c1ccccc1OC
• InChI: InChI=1S/C17H20N4O3S/c1-4-12-16(25-19-18-12)17(23)20-10-15(22)21(9-11(20)2)13-7-5-6-8-14(13)24-3/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: SGSVCGQHJQZRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-(2-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-(2-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(2-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.23278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6880512
• LogD (pH = 7.4): 1.6880513
• Log P: 1.6880513
• 摩尔折射率: 94.6211 cm^3
• 极化性: 35.584118 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4