N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 739409
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)c1nnsc1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1csnn1
• InChI: InChI=1S/C17H15N5O2S/c1-10-4-11-6-12(7-20-17(23)15-9-25-22-21-15)24-16(11)13(5-10)14-8-18-2-3-19-14/h2-5,8-9,12H,6-7H2,1H3,(H,20,23)
• InChIKey: AQUAJGSEQLADEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5716305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8770041
• LogD (pH = 7.4): 1.8769816
• Log P: 1.8770075
• 摩尔折射率: 92.9827 cm^3
• 极化性: 36.115383 Å^3
• 极化表面积: 89.89 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.42
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 4