2-[4-(2-ethylphenyl)piperazin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 570221
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCN(CC1)c1ccccc1CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-14-6-4-5-7-15(14)23-10-8-22(9-11-23)12-16(24)19-18-21-20-17(26-18)13-25-2/h4-7H,3,8-13H2,1-2H3,(H,19,21,24)
• InChIKey: DSFCZOFPZZXXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethylphenyl)piperazin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[4-(2-ethylphenyl)piperazin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[4-(2-ethylphenyl)piperazin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.188838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0496457
• LogD (pH = 7.4): 2.2038686
• Log P: 2.2069237
• 摩尔折射率: 106.2394 cm^3
• 极化性: 39.04514 Å^3
• 极化表面积: 70.59 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: 1.71
• LOG S: -3.4
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7