N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 497757
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C19H22N4O2S/c1-3-16-13(2)14-5-4-6-15(17(14)25-16)21-18(24)22-8-10-23(11-9-22)19-20-7-12-26-19/h4-7,12H,3,8-11H2,1-2H3,(H,21,24)
• InChIKey: RXIYNUGDMCGBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7989316
• LogD (pH = 7.4): 3.800616
• Log P: 3.800674
• 摩尔折射率: 104.1774 cm^3
• 极化性: 39.39147 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3